Material:

Zr2Co17C

ID:

MMD-630

Explore database:

Compounds with the same formula: Zr2Co17C (3 entries found)
Compounds with the same elements: Zr-Co-C (55 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zr2Co17C

The number of formula units per unit cell

2

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

9.3752

b (Å)

8.3326

c (Å)

6.1680

α (deg.)

90.000

β (deg.)

80.321

γ (deg.)

90.000

Volume (Å3)

474.986

Density (g/cm3)

8.365

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-77.2 meV/atom

Formation energy above hull

72.0 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co17C

3 entries found

Compounds with the same elements: Zr-Co-C

55 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-C system

6 entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

47.27 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.16 T (= 923.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.09 MJ/m3 (= 0.26 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.46 MJ/m3 (= -1.35 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.55 MJ/m3 (= -1.62 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.29

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 2a 0.850190 0.000000 0.351480 -0.00 . .
2 C 2a 0.350190 0.500000 0.351480 -0.00 . .
3 Co 4g 0.849000 0.221260 0.352510 1.24 . .
4 Co 4g 0.849000 0.778740 0.352510 1.24 . .
5 Co 4g 0.349000 0.721260 0.352510 1.24 . .
6 Co 4g 0.349000 0.278740 0.352510 1.24 . .
7 Co 4i 0.448790 0.000000 0.452200 1.56 . .
8 Co 4i 0.948790 0.500000 0.452200 1.56 . .
9 Co 4i 0.747000 0.252510 0.997750 1.47 . .
10 Co 4i 0.747000 0.747490 0.997750 1.47 . .
11 Co 8j 0.247000 0.752510 0.997750 1.47 . .
12 Co 8j 0.247000 0.247490 0.997750 1.47 . .
13 Co 8j 0.202320 0.143930 0.647640 1.48 . .
14 Co 8j 0.202320 0.856070 0.647640 1.48 . .
15 Co 8j 0.702320 0.643930 0.647640 1.48 . .
16 Co 8j 0.702320 0.356070 0.647640 1.48 . .
17 Co 8j 0.696100 0.000000 0.193970 1.09 . .
18 Co 8j 0.196100 0.500000 0.193970 1.09 . .
19 Co 8j 0.952170 0.252510 0.708130 1.47 . .
20 Co 8j 0.952170 0.747490 0.708130 1.47 . .
21 Co 8j 0.452170 0.752510 0.708130 1.47 . .
22 Co 8j 0.452170 0.247490 0.708130 1.47 . .
23 Co 8j 0.002260 0.000000 0.512820 1.09 . .
24 Co 8j 0.502260 0.500000 0.512820 1.09 . .
25 Co 8j 0.996690 0.356290 0.057580 1.48 . .
26 Co 8j 0.996690 0.643710 0.057580 1.48 . .
27 Co 4i 0.496690 0.856290 0.057580 1.48 . .
28 Co 4i 0.496690 0.143710 0.057580 1.48 . .
29 Co 4i 0.098940 0.249930 0.352620 1.59 . .
30 Co 4i 0.098940 0.750070 0.352620 1.59 . .
31 Co 4e 0.598940 0.749930 0.352620 1.59 . .
32 Co 4e 0.598940 0.250070 0.352620 1.59 . .
33 Co 4e 0.249480 0.000000 0.254020 1.56 . .
34 Co 4e 0.749480 0.500000 0.254020 1.56 . .
35 Co 2d 0.349130 0.000000 0.852790 1.50 . .
36 Co 2d 0.849130 0.500000 0.852790 1.50 . .
37 Zr 4i 0.009560 0.000000 0.010910 -0.18 . .
38 Zr 4i 0.509560 0.500000 0.010910 -0.18 . .
39 Zr 4i 0.689780 0.000000 0.693700 -0.19 . .
40 Zr 4i 0.189780 0.500000 0.693700 -0.19 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 C 2a 2 C 2a 6.27 .
1 C 2a 3 Co 4g 1.84 .
1 C 2a 4 Co 4g 1.84 .
1 C 2a 5 Co 4g 5.22 .
1 C 2a 6 Co 4g 5.22 .
1 C 2a 7 Co 4i 3.71 .
1 C 2a 8 Co 4i 4.33 .
1 C 2a 9 Co 4i 3.29 .
1 C 2a 10 Co 4i 3.29 .
1 C 2a 11 Co 8j 4.49 .
1 C 2a 12 Co 8j 4.49 .
1 C 2a 13 Co 8j 4.21 .
1 C 2a 14 Co 8j 4.21 .
1 C 2a 15 Co 8j 3.63 .
1 C 2a 16 Co 8j 3.63 .
1 C 2a 17 Co 8j 1.87 .
1 C 2a 18 Co 8j 5.27 .
1 C 2a 19 Co 8j 3.30 .
1 C 2a 20 Co 8j 3.30 .
1 C 2a 21 Co 8j 4.50 .
1 C 2a 22 Co 8j 4.50 .
1 C 2a 23 Co 8j 1.87 .
1 C 2a 24 Co 8j 5.28 .
1 C 2a 25 Co 8j 3.63 .
1 C 2a 26 Co 8j 3.63 .
1 C 2a 27 Co 4i 4.21 .
1 C 2a 28 Co 4i 4.21 .
1 C 2a 29 Co 4i 3.13 .
1 C 2a 30 Co 4i 3.13 .
1 C 2a 31 Co 4e 3.14 .
1 C 2a 32 Co 4e 3.14 .
1 C 2a 33 Co 4e 3.69 .
1 C 2a 34 Co 4e 4.34 .
1 C 2a 35 Co 2d 5.15 .
1 C 2a 36 Co 2d 5.18 .
1 C 2a 37 Zr 4i 2.36 .
1 C 2a 38 Zr 4i 5.85 .
1 C 2a 39 Zr 4i 2.38 .
1 C 2a 40 Zr 4i 5.85 .
2 C 2a 3 Co 4g 5.22 .
2 C 2a 4 Co 4g 5.22 .
2 C 2a 5 Co 4g 1.84 .
2 C 2a 6 Co 4g 1.84 .
2 C 2a 7 Co 4i 4.33 .
2 C 2a 8 Co 4i 3.71 .
2 C 2a 9 Co 4i 4.49 .
2 C 2a 10 Co 4i 4.49 .
2 C 2a 11 Co 8j 3.29 .
2 C 2a 12 Co 8j 3.29 .
2 C 2a 13 Co 8j 3.63 .
2 C 2a 14 Co 8j 3.63 .
2 C 2a 15 Co 8j 4.21 .
2 C 2a 16 Co 8j 4.21 .
2 C 2a 17 Co 8j 5.27 .
2 C 2a 18 Co 8j 1.87 .
2 C 2a 19 Co 8j 4.50 .
2 C 2a 20 Co 8j 4.50 .
2 C 2a 21 Co 8j 3.30 .
2 C 2a 22 Co 8j 3.30 .
2 C 2a 23 Co 8j 5.28 .
2 C 2a 24 Co 8j 1.87 .
2 C 2a 25 Co 8j 4.21 .
2 C 2a 26 Co 8j 4.21 .
2 C 2a 27 Co 4i 3.63 .
2 C 2a 28 Co 4i 3.63 .
2 C 2a 29 Co 4i 3.14 .
2 C 2a 30 Co 4i 3.14 .
2 C 2a 31 Co 4e 3.13 .
2 C 2a 32 Co 4e 3.13 .
2 C 2a 33 Co 4e 4.34 .
2 C 2a 34 Co 4e 3.69 .
2 C 2a 35 Co 2d 5.18 .
2 C 2a 36 Co 2d 5.15 .
2 C 2a 37 Zr 4i 5.85 .
2 C 2a 38 Zr 4i 2.36 .
2 C 2a 39 Zr 4i 5.85 .
2 C 2a 40 Zr 4i 2.38 .
3 Co 4g 4 Co 4g 3.69 .
3 Co 4g 5 Co 4g 6.27 .
3 Co 4g 6 Co 4g 4.71 .
3 Co 4g 7 Co 4i 4.13 .
3 Co 4g 8 Co 4i 2.62 .
3 Co 4g 9 Co 4i 2.54 .
3 Co 4g 10 Co 4i 4.69 .
3 Co 4g 11 Co 8j 5.59 .
3 Co 4g 12 Co 8j 4.00 .
3 Co 4g 13 Co 8j 4.09 .
3 Co 4g 14 Co 8j 5.06 .
3 Co 4g 15 Co 8j 4.09 .
3 Co 4g 16 Co 8j 2.37 .
3 Co 4g 17 Co 8j 2.62 .
3 Co 4g 18 Co 8j 3.98 .
3 Co 4g 19 Co 8j 2.55 .
3 Co 4g 20 Co 8j 4.70 .
3 Co 4g 21 Co 8j 5.58 .
3 Co 4g 22 Co 8j 3.99 .
3 Co 4g 23 Co 8j 2.63 .
3 Co 4g 24 Co 8j 3.98 .
3 Co 4g 25 Co 8j 2.38 .
3 Co 4g 26 Co 8j 4.10 .
3 Co 4g 27 Co 4i 5.05 .
3 Co 4g 28 Co 4i 4.08 .
3 Co 4g 29 Co 4i 2.36 .
3 Co 4g 30 Co 4i 4.57 .
3 Co 4g 31 Co 4e 4.57 .
3 Co 4g 32 Co 4e 2.36 .
3 Co 4g 33 Co 4e 4.13 .
3 Co 4g 34 Co 4e 2.61 .
3 Co 4g 35 Co 2d 5.48 .
3 Co 4g 36 Co 2d 3.86 .
3 Co 4g 37 Zr 4i 3.01 .
3 Co 4g 38 Zr 4i 4.71 .
3 Co 4g 39 Zr 4i 3.00 .
3 Co 4g 40 Zr 4i 4.72 .
4 Co 4g 5 Co 4g 4.71 .
4 Co 4g 6 Co 4g 6.27 .
4 Co 4g 7 Co 4i 4.13 .
4 Co 4g 8 Co 4i 2.62 .
4 Co 4g 9 Co 4i 4.69 .
4 Co 4g 10 Co 4i 2.54 .
4 Co 4g 11 Co 8j 4.00 .
4 Co 4g 12 Co 8j 5.59 .
4 Co 4g 13 Co 8j 5.06 .
4 Co 4g 14 Co 8j 4.09 .
4 Co 4g 15 Co 8j 2.37 .
4 Co 4g 16 Co 8j 4.09 .
4 Co 4g 17 Co 8j 2.62 .
4 Co 4g 18 Co 8j 3.98 .
4 Co 4g 19 Co 8j 4.70 .
4 Co 4g 20 Co 8j 2.55 .
4 Co 4g 21 Co 8j 3.99 .
4 Co 4g 22 Co 8j 5.58 .
4 Co 4g 23 Co 8j 2.63 .
4 Co 4g 24 Co 8j 3.98 .
4 Co 4g 25 Co 8j 4.10 .
4 Co 4g 26 Co 8j 2.38 .
4 Co 4g 27 Co 4i 4.08 .
4 Co 4g 28 Co 4i 5.05 .
4 Co 4g 29 Co 4i 4.57 .
4 Co 4g 30 Co 4i 2.36 .
4 Co 4g 31 Co 4e 2.36 .
4 Co 4g 32 Co 4e 4.57 .
4 Co 4g 33 Co 4e 4.13 .
4 Co 4g 34 Co 4e 2.61 .
4 Co 4g 35 Co 2d 5.48 .
4 Co 4g 36 Co 2d 3.86 .
4 Co 4g 37 Zr 4i 3.01 .
4 Co 4g 38 Zr 4i 4.71 .
4 Co 4g 39 Zr 4i 3.00 .
4 Co 4g 40 Zr 4i 4.72 .
5 Co 4g 6 Co 4g 3.69 .
5 Co 4g 7 Co 4i 2.62 .
5 Co 4g 8 Co 4i 4.13 .
5 Co 4g 9 Co 4i 5.59 .
5 Co 4g 10 Co 4i 4.00 .
5 Co 4g 11 Co 8j 2.54 .
5 Co 4g 12 Co 8j 4.69 .
5 Co 4g 13 Co 8j 4.09 .
5 Co 4g 14 Co 8j 2.37 .
5 Co 4g 15 Co 8j 4.09 .
5 Co 4g 16 Co 8j 5.06 .
5 Co 4g 17 Co 8j 3.98 .
5 Co 4g 18 Co 8j 2.62 .
5 Co 4g 19 Co 8j 5.58 .
5 Co 4g 20 Co 8j 3.99 .
5 Co 4g 21 Co 8j 2.55 .
5 Co 4g 22 Co 8j 4.70 .
5 Co 4g 23 Co 8j 3.98 .
5 Co 4g 24 Co 8j 2.63 .
5 Co 4g 25 Co 8j 5.05 .
5 Co 4g 26 Co 8j 4.08 .
5 Co 4g 27 Co 4i 2.38 .
5 Co 4g 28 Co 4i 4.10 .
5 Co 4g 29 Co 4i 4.57 .
5 Co 4g 30 Co 4i 2.36 .
5 Co 4g 31 Co 4e 2.36 .
5 Co 4g 32 Co 4e 4.57 .
5 Co 4g 33 Co 4e 2.61 .
5 Co 4g 34 Co 4e 4.13 .
5 Co 4g 35 Co 2d 3.86 .
5 Co 4g 36 Co 2d 5.48 .
5 Co 4g 37 Zr 4i 4.71 .
5 Co 4g 38 Zr 4i 3.01 .
5 Co 4g 39 Zr 4i 4.72 .
5 Co 4g 40 Zr 4i 3.00 .
6 Co 4g 7 Co 4i 2.62 .
6 Co 4g 8 Co 4i 4.13 .
6 Co 4g 9 Co 4i 4.00 .
6 Co 4g 10 Co 4i 5.59 .
6 Co 4g 11 Co 8j 4.69 .
6 Co 4g 12 Co 8j 2.54 .
6 Co 4g 13 Co 8j 2.37 .
6 Co 4g 14 Co 8j 4.09 .
6 Co 4g 15 Co 8j 5.06 .
6 Co 4g 16 Co 8j 4.09 .
6 Co 4g 17 Co 8j 3.98 .
6 Co 4g 18 Co 8j 2.62 .
6 Co 4g 19 Co 8j 3.99 .
6 Co 4g 20 Co 8j 5.58 .
6 Co 4g 21 Co 8j 4.70 .
6 Co 4g 22 Co 8j 2.55 .
6 Co 4g 23 Co 8j 3.98 .
6 Co 4g 24 Co 8j 2.63 .
6 Co 4g 25 Co 8j 4.08 .
6 Co 4g 26 Co 8j 5.05 .
6 Co 4g 27 Co 4i 4.10 .
6 Co 4g 28 Co 4i 2.38 .
6 Co 4g 29 Co 4i 2.36 .
6 Co 4g 30 Co 4i 4.57 .
6 Co 4g 31 Co 4e 4.57 .
6 Co 4g 32 Co 4e 2.36 .
6 Co 4g 33 Co 4e 2.61 .
6 Co 4g 34 Co 4e 4.13 .
6 Co 4g 35 Co 2d 3.86 .
6 Co 4g 36 Co 2d 5.48 .
6 Co 4g 37 Zr 4i 4.71 .
6 Co 4g 38 Zr 4i 3.01 .
6 Co 4g 39 Zr 4i 4.72 .
6 Co 4g 40 Zr 4i 3.00 .
7 Co 4i 8 Co 4i 6.27 .
7 Co 4i 9 Co 4i 4.18 .
7 Co 4i 10 Co 4i 4.18 .
7 Co 4i 11 Co 8j 4.12 .
7 Co 4i 12 Co 8j 4.12 .
7 Co 4i 13 Co 8j 2.70 .
7 Co 4i 14 Co 8j 2.70 .
7 Co 4i 15 Co 8j 4.11 .
7 Co 4i 16 Co 8j 4.11 .
7 Co 4i 17 Co 8j 2.58 .
7 Co 4i 18 Co 8j 5.17 .
7 Co 4i 19 Co 8j 5.11 .
7 Co 4i 20 Co 8j 5.11 .
7 Co 4i 21 Co 8j 2.60 .
7 Co 4i 22 Co 8j 2.60 .
7 Co 4i 23 Co 8j 4.14 .
7 Co 4i 24 Co 8j 4.22 .
7 Co 4i 25 Co 8j 5.95 .
7 Co 4i 26 Co 8j 5.95 .
7 Co 4i 27 Co 4i 2.68 .
7 Co 4i 28 Co 4i 2.68 .
7 Co 4i 29 Co 4i 4.02 .
7 Co 4i 30 Co 4i 4.02 .
7 Co 4i 31 Co 4e 2.53 .
7 Co 4i 32 Co 4e 2.53 .
7 Co 4i 33 Co 4e 2.40 .
7 Co 4i 34 Co 4e 5.06 .
7 Co 4i 35 Co 2d 2.49 .
7 Co 4i 36 Co 2d 6.36 .
7 Co 4i 37 Zr 4i 4.91 .
7 Co 4i 38 Zr 4i 4.96 .
7 Co 4i 39 Zr 4i 2.91 .
7 Co 4i 40 Zr 4i 4.93 .
8 Co 4i 9 Co 4i 4.12 .
8 Co 4i 10 Co 4i 4.12 .
8 Co 4i 11 Co 8j 4.18 .
8 Co 4i 12 Co 8j 4.18 .
8 Co 4i 13 Co 8j 4.11 .
8 Co 4i 14 Co 8j 4.11 .
8 Co 4i 15 Co 8j 2.70 .
8 Co 4i 16 Co 8j 2.70 .
8 Co 4i 17 Co 8j 5.17 .
8 Co 4i 18 Co 8j 2.58 .
8 Co 4i 19 Co 8j 2.60 .
8 Co 4i 20 Co 8j 2.60 .
8 Co 4i 21 Co 8j 5.11 .
8 Co 4i 22 Co 8j 5.11 .
8 Co 4i 23 Co 8j 4.22 .
8 Co 4i 24 Co 8j 4.14 .
8 Co 4i 25 Co 8j 2.68 .
8 Co 4i 26 Co 8j 2.68 .
8 Co 4i 27 Co 4i 5.95 .
8 Co 4i 28 Co 4i 5.95 .
8 Co 4i 29 Co 4i 2.53 .
8 Co 4i 30 Co 4i 2.53 .
8 Co 4i 31 Co 4e 4.02 .
8 Co 4i 32 Co 4e 4.02 .
8 Co 4i 33 Co 4e 5.06 .
8 Co 4i 34 Co 4e 2.40 .
8 Co 4i 35 Co 2d 6.36 .
8 Co 4i 36 Co 2d 2.49 .
8 Co 4i 37 Zr 4i 4.96 .
8 Co 4i 38 Zr 4i 4.91 .
8 Co 4i 39 Zr 4i 4.93 .
8 Co 4i 40 Zr 4i 2.91 .
9 Co 4i 10 Co 4i 4.12 .
9 Co 4i 11 Co 8j 6.27 .
9 Co 4i 12 Co 8j 4.69 .
9 Co 4i 13 Co 8j 4.54 .
9 Co 4i 14 Co 8j 5.54 .
9 Co 4i 15 Co 8j 3.97 .
9 Co 4i 16 Co 8j 2.43 .
9 Co 4i 17 Co 8j 2.43 .
9 Co 4i 18 Co 8j 5.02 .
9 Co 4i 19 Co 8j 2.39 .
9 Co 4i 20 Co 8j 4.77 .
9 Co 4i 21 Co 8j 5.46 .
9 Co 4i 22 Co 8j 3.53 .
9 Co 4i 23 Co 8j 4.09 .
9 Co 4i 24 Co 8j 4.14 .
9 Co 4i 25 Co 8j 2.58 .
9 Co 4i 26 Co 8j 4.07 .
9 Co 4i 27 Co 4i 4.03 .
9 Co 4i 28 Co 4i 2.48 .
9 Co 4i 29 Co 4i 4.26 .
9 Co 4i 30 Co 4i 5.94 .
9 Co 4i 31 Co 4e 4.78 .
9 Co 4i 32 Co 4e 2.39 .
9 Co 4i 33 Co 4e 5.12 .
9 Co 4i 34 Co 4e 2.60 .
9 Co 4i 35 Co 2d 4.50 .
9 Co 4i 36 Co 2d 2.38 .
9 Co 4i 37 Zr 4i 3.25 .
9 Co 4i 38 Zr 4i 3.03 .
9 Co 4i 39 Zr 4i 2.93 .
9 Co 4i 40 Zr 4i 4.73 .
10 Co 4i 11 Co 8j 4.69 .
10 Co 4i 12 Co 8j 6.27 .
10 Co 4i 13 Co 8j 5.54 .
10 Co 4i 14 Co 8j 4.54 .
10 Co 4i 15 Co 8j 2.43 .
10 Co 4i 16 Co 8j 3.97 .
10 Co 4i 17 Co 8j 2.43 .
10 Co 4i 18 Co 8j 5.02 .
10 Co 4i 19 Co 8j 4.77 .
10 Co 4i 20 Co 8j 2.39 .
10 Co 4i 21 Co 8j 3.53 .
10 Co 4i 22 Co 8j 5.46 .
10 Co 4i 23 Co 8j 4.09 .
10 Co 4i 24 Co 8j 4.14 .
10 Co 4i 25 Co 8j 4.07 .
10 Co 4i 26 Co 8j 2.58 .
10 Co 4i 27 Co 4i 2.48 .
10 Co 4i 28 Co 4i 4.03 .
10 Co 4i 29 Co 4i 5.94 .
10 Co 4i 30 Co 4i 4.26 .
10 Co 4i 31 Co 4e 2.39 .
10 Co 4i 32 Co 4e 4.78 .
10 Co 4i 33 Co 4e 5.12 .
10 Co 4i 34 Co 4e 2.60 .
10 Co 4i 35 Co 2d 4.50 .
10 Co 4i 36 Co 2d 2.38 .
10 Co 4i 37 Zr 4i 3.25 .
10 Co 4i 38 Zr 4i 3.03 .
10 Co 4i 39 Zr 4i 2.93 .
10 Co 4i 40 Zr 4i 4.73 .
11 Co 8j 12 Co 8j 4.12 .
11 Co 8j 13 Co 8j 3.97 .
11 Co 8j 14 Co 8j 2.43 .
11 Co 8j 15 Co 8j 4.54 .
11 Co 8j 16 Co 8j 5.54 .
11 Co 8j 17 Co 8j 5.02 .
11 Co 8j 18 Co 8j 2.43 .
11 Co 8j 19 Co 8j 5.46 .
11 Co 8j 20 Co 8j 3.53 .
11 Co 8j 21 Co 8j 2.39 .
11 Co 8j 22 Co 8j 4.77 .
11 Co 8j 23 Co 8j 4.14 .
11 Co 8j 24 Co 8j 4.09 .
11 Co 8j 25 Co 8j 4.03 .
11 Co 8j 26 Co 8j 2.48 .
11 Co 8j 27 Co 4i 2.58 .
11 Co 8j 28 Co 4i 4.07 .
11 Co 8j 29 Co 4i 4.78 .
11 Co 8j 30 Co 4i 2.39 .
11 Co 8j 31 Co 4e 4.26 .
11 Co 8j 32 Co 4e 5.94 .
11 Co 8j 33 Co 4e 2.60 .
11 Co 8j 34 Co 4e 5.12 .
11 Co 8j 35 Co 2d 2.38 .
11 Co 8j 36 Co 2d 4.50 .
11 Co 8j 37 Zr 4i 3.03 .
11 Co 8j 38 Zr 4i 3.25 .
11 Co 8j 39 Zr 4i 4.73 .
11 Co 8j 40 Zr 4i 2.93 .
12 Co 8j 13 Co 8j 2.43 .
12 Co 8j 14 Co 8j 3.97 .
12 Co 8j 15 Co 8j 5.54 .
12 Co 8j 16 Co 8j 4.54 .
12 Co 8j 17 Co 8j 5.02 .
12 Co 8j 18 Co 8j 2.43 .
12 Co 8j 19 Co 8j 3.53 .
12 Co 8j 20 Co 8j 5.46 .
12 Co 8j 21 Co 8j 4.77 .
12 Co 8j 22 Co 8j 2.39 .
12 Co 8j 23 Co 8j 4.14 .
12 Co 8j 24 Co 8j 4.09 .
12 Co 8j 25 Co 8j 2.48 .
12 Co 8j 26 Co 8j 4.03 .
12 Co 8j 27 Co 4i 4.07 .
12 Co 8j 28 Co 4i 2.58 .
12 Co 8j 29 Co 4i 2.39 .
12 Co 8j 30 Co 4i 4.78 .
12 Co 8j 31 Co 4e 5.94 .
12 Co 8j 32 Co 4e 4.26 .
12 Co 8j 33 Co 4e 2.60 .
12 Co 8j 34 Co 4e 5.12 .
12 Co 8j 35 Co 2d 2.38 .
12 Co 8j 36 Co 2d 4.50 .
12 Co 8j 37 Zr 4i 3.03 .
12 Co 8j 38 Zr 4i 3.25 .
12 Co 8j 39 Zr 4i 4.73 .
12 Co 8j 40 Zr 4i 2.93 .
13 Co 8j 14 Co 8j 2.40 .
13 Co 8j 15 Co 8j 6.27 .
13 Co 8j 16 Co 8j 5.01 .
13 Co 8j 17 Co 8j 5.13 .
13 Co 8j 18 Co 8j 4.09 .
13 Co 8j 19 Co 8j 2.48 .
13 Co 8j 20 Co 8j 4.03 .
13 Co 8j 21 Co 8j 4.07 .
13 Co 8j 22 Co 8j 2.58 .
13 Co 8j 23 Co 8j 2.48 .
13 Co 8j 24 Co 8j 4.08 .
13 Co 8j 25 Co 8j 3.41 .
13 Co 8j 26 Co 8j 5.08 .
13 Co 8j 27 Co 4i 4.70 .
13 Co 8j 28 Co 4i 4.04 .
13 Co 8j 29 Co 4i 2.37 .
13 Co 8j 30 Co 4i 3.95 .
13 Co 8j 31 Co 4e 5.06 .
13 Co 8j 32 Co 4e 3.96 .
13 Co 8j 33 Co 4e 2.68 .
13 Co 8j 34 Co 4e 5.96 .
13 Co 8j 35 Co 2d 2.35 .
13 Co 8j 36 Co 2d 4.47 .
13 Co 8j 37 Zr 4i 2.89 .
13 Co 8j 38 Zr 4i 4.93 .
13 Co 8j 39 Zr 4i 4.78 .
13 Co 8j 40 Zr 4i 2.98 .
14 Co 8j 15 Co 8j 5.01 .
14 Co 8j 16 Co 8j 6.27 .
14 Co 8j 17 Co 8j 5.13 .
14 Co 8j 18 Co 8j 4.09 .
14 Co 8j 19 Co 8j 4.03 .
14 Co 8j 20 Co 8j 2.48 .
14 Co 8j 21 Co 8j 2.58 .
14 Co 8j 22 Co 8j 4.07 .
14 Co 8j 23 Co 8j 2.48 .
14 Co 8j 24 Co 8j 4.08 .
14 Co 8j 25 Co 8j 5.08 .
14 Co 8j 26 Co 8j 3.41 .
14 Co 8j 27 Co 4i 4.04 .
14 Co 8j 28 Co 4i 4.70 .
14 Co 8j 29 Co 4i 3.95 .
14 Co 8j 30 Co 4i 2.37 .
14 Co 8j 31 Co 4e 3.96 .
14 Co 8j 32 Co 4e 5.06 .
14 Co 8j 33 Co 4e 2.68 .
14 Co 8j 34 Co 4e 5.96 .
14 Co 8j 35 Co 2d 2.35 .
14 Co 8j 36 Co 2d 4.47 .
14 Co 8j 37 Zr 4i 2.89 .
14 Co 8j 38 Zr 4i 4.93 .
14 Co 8j 39 Zr 4i 4.78 .
14 Co 8j 40 Zr 4i 2.98 .
15 Co 8j 16 Co 8j 2.40 .
15 Co 8j 17 Co 8j 4.09 .
15 Co 8j 18 Co 8j 5.13 .
15 Co 8j 19 Co 8j 4.07 .
15 Co 8j 20 Co 8j 2.58 .
15 Co 8j 21 Co 8j 2.48 .
15 Co 8j 22 Co 8j 4.03 .
15 Co 8j 23 Co 8j 4.08 .
15 Co 8j 24 Co 8j 2.48 .
15 Co 8j 25 Co 8j 4.70 .
15 Co 8j 26 Co 8j 4.04 .
15 Co 8j 27 Co 4i 3.41 .
15 Co 8j 28 Co 4i 5.08 .
15 Co 8j 29 Co 4i 5.06 .
15 Co 8j 30 Co 4i 3.96 .
15 Co 8j 31 Co 4e 2.37 .
15 Co 8j 32 Co 4e 3.95 .
15 Co 8j 33 Co 4e 5.96 .
15 Co 8j 34 Co 4e 2.68 .
15 Co 8j 35 Co 2d 4.47 .
15 Co 8j 36 Co 2d 2.35 .
15 Co 8j 37 Zr 4i 4.93 .
15 Co 8j 38 Zr 4i 2.89 .
15 Co 8j 39 Zr 4i 2.98 .
15 Co 8j 40 Zr 4i 4.78 .
16 Co 8j 17 Co 8j 4.09 .
16 Co 8j 18 Co 8j 5.13 .
16 Co 8j 19 Co 8j 2.58 .
16 Co 8j 20 Co 8j 4.07 .
16 Co 8j 21 Co 8j 4.03 .
16 Co 8j 22 Co 8j 2.48 .
16 Co 8j 23 Co 8j 4.08 .
16 Co 8j 24 Co 8j 2.48 .
16 Co 8j 25 Co 8j 4.04 .
16 Co 8j 26 Co 8j 4.70 .
16 Co 8j 27 Co 4i 5.08 .
16 Co 8j 28 Co 4i 3.41 .
16 Co 8j 29 Co 4i 3.96 .
16 Co 8j 30 Co 4i 5.06 .
16 Co 8j 31 Co 4e 3.95 .
16 Co 8j 32 Co 4e 2.37 .
16 Co 8j 33 Co 4e 5.96 .
16 Co 8j 34 Co 4e 2.68 .
16 Co 8j 35 Co 2d 4.47 .
16 Co 8j 36 Co 2d 2.35 .
16 Co 8j 37 Zr 4i 4.93 .
16 Co 8j 38 Zr 4i 2.89 .
16 Co 8j 39 Zr 4i 2.98 .
16 Co 8j 40 Zr 4i 4.78 .
17 Co 8j 18 Co 8j 6.27 .
17 Co 8j 19 Co 8j 4.09 .
17 Co 8j 20 Co 8j 4.09 .
17 Co 8j 21 Co 8j 4.14 .
17 Co 8j 22 Co 8j 4.14 .
17 Co 8j 23 Co 8j 3.74 .
17 Co 8j 24 Co 8j 4.83 .
17 Co 8j 25 Co 8j 4.08 .
17 Co 8j 26 Co 8j 4.08 .
17 Co 8j 27 Co 4i 2.48 .
17 Co 8j 28 Co 4i 2.48 .
17 Co 8j 29 Co 4i 4.56 .
17 Co 8j 30 Co 4i 4.56 .
17 Co 8j 31 Co 4e 2.41 .
17 Co 8j 32 Co 4e 2.41 .
17 Co 8j 33 Co 4e 4.14 .
17 Co 8j 34 Co 4e 4.22 .
17 Co 8j 35 Co 2d 4.16 .
17 Co 8j 36 Co 2d 4.78 .
17 Co 8j 37 Zr 4i 2.97 .
17 Co 8j 38 Zr 4i 4.73 .
17 Co 8j 39 Zr 4i 3.07 .
17 Co 8j 40 Zr 4i 6.60 .
18 Co 8j 19 Co 8j 4.14 .
18 Co 8j 20 Co 8j 4.14 .
18 Co 8j 21 Co 8j 4.09 .
18 Co 8j 22 Co 8j 4.09 .
18 Co 8j 23 Co 8j 4.83 .
18 Co 8j 24 Co 8j 3.74 .
18 Co 8j 25 Co 8j 2.48 .
18 Co 8j 26 Co 8j 2.48 .
18 Co 8j 27 Co 4i 4.08 .
18 Co 8j 28 Co 4i 4.08 .
18 Co 8j 29 Co 4i 2.41 .
18 Co 8j 30 Co 4i 2.41 .
18 Co 8j 31 Co 4e 4.56 .
18 Co 8j 32 Co 4e 4.56 .
18 Co 8j 33 Co 4e 4.22 .
18 Co 8j 34 Co 4e 4.14 .
18 Co 8j 35 Co 2d 4.78 .
18 Co 8j 36 Co 2d 4.16 .
18 Co 8j 37 Zr 4i 4.73 .
18 Co 8j 38 Zr 4i 2.97 .
18 Co 8j 39 Zr 4i 6.60 .
18 Co 8j 40 Zr 4i 3.07 .
19 Co 8j 20 Co 8j 4.12 .
19 Co 8j 21 Co 8j 6.27 .
19 Co 8j 22 Co 8j 4.69 .
19 Co 8j 23 Co 8j 2.43 .
19 Co 8j 24 Co 8j 5.02 .
19 Co 8j 25 Co 8j 2.42 .
19 Co 8j 26 Co 8j 3.97 .
19 Co 8j 27 Co 4i 5.54 .
19 Co 8j 28 Co 4i 4.54 .
19 Co 8j 29 Co 4i 2.38 .
19 Co 8j 30 Co 4i 4.78 .
19 Co 8j 31 Co 4e 5.95 .
19 Co 8j 32 Co 4e 4.27 .
19 Co 8j 33 Co 4e 4.17 .
19 Co 8j 34 Co 4e 4.13 .
19 Co 8j 35 Co 2d 4.49 .
19 Co 8j 36 Co 2d 2.39 .
19 Co 8j 37 Zr 4i 2.92 .
19 Co 8j 38 Zr 4i 4.73 .
19 Co 8j 39 Zr 4i 3.25 .
19 Co 8j 40 Zr 4i 3.03 .
20 Co 8j 21 Co 8j 4.69 .
20 Co 8j 22 Co 8j 6.27 .
20 Co 8j 23 Co 8j 2.43 .
20 Co 8j 24 Co 8j 5.02 .
20 Co 8j 25 Co 8j 3.97 .
20 Co 8j 26 Co 8j 2.42 .
20 Co 8j 27 Co 4i 4.54 .
20 Co 8j 28 Co 4i 5.54 .
20 Co 8j 29 Co 4i 4.78 .
20 Co 8j 30 Co 4i 2.38 .
20 Co 8j 31 Co 4e 4.27 .
20 Co 8j 32 Co 4e 5.95 .
20 Co 8j 33 Co 4e 4.17 .
20 Co 8j 34 Co 4e 4.13 .
20 Co 8j 35 Co 2d 4.49 .
20 Co 8j 36 Co 2d 2.39 .
20 Co 8j 37 Zr 4i 2.92 .
20 Co 8j 38 Zr 4i 4.73 .
20 Co 8j 39 Zr 4i 3.25 .
20 Co 8j 40 Zr 4i 3.03 .
21 Co 8j 22 Co 8j 4.12 .
21 Co 8j 23 Co 8j 5.02 .
21 Co 8j 24 Co 8j 2.43 .
21 Co 8j 25 Co 8j 5.54 .
21 Co 8j 26 Co 8j 4.54 .
21 Co 8j 27 Co 4i 2.42 .
21 Co 8j 28 Co 4i 3.97 .
21 Co 8j 29 Co 4i 5.95 .
21 Co 8j 30 Co 4i 4.27 .
21 Co 8j 31 Co 4e 2.38 .
21 Co 8j 32 Co 4e 4.78 .
21 Co 8j 33 Co 4e 4.13 .
21 Co 8j 34 Co 4e 4.17 .
21 Co 8j 35 Co 2d 2.39 .
21 Co 8j 36 Co 2d 4.49 .
21 Co 8j 37 Zr 4i 4.73 .
21 Co 8j 38 Zr 4i 2.92 .
21 Co 8j 39 Zr 4i 3.03 .
21 Co 8j 40 Zr 4i 3.25 .
22 Co 8j 23 Co 8j 5.02 .
22 Co 8j 24 Co 8j 2.43 .
22 Co 8j 25 Co 8j 4.54 .
22 Co 8j 26 Co 8j 5.54 .
22 Co 8j 27 Co 4i 3.97 .
22 Co 8j 28 Co 4i 2.42 .
22 Co 8j 29 Co 4i 4.27 .
22 Co 8j 30 Co 4i 5.95 .
22 Co 8j 31 Co 4e 4.78 .
22 Co 8j 32 Co 4e 2.38 .
22 Co 8j 33 Co 4e 4.13 .
22 Co 8j 34 Co 4e 4.17 .
22 Co 8j 35 Co 2d 2.39 .
22 Co 8j 36 Co 2d 4.49 .
22 Co 8j 37 Zr 4i 4.73 .
22 Co 8j 38 Zr 4i 2.92 .
22 Co 8j 39 Zr 4i 3.03 .
22 Co 8j 40 Zr 4i 3.25 .
23 Co 8j 24 Co 8j 6.27 .
23 Co 8j 25 Co 8j 4.09 .
23 Co 8j 26 Co 8j 4.09 .
23 Co 8j 27 Co 4i 5.14 .
23 Co 8j 28 Co 4i 5.14 .
23 Co 8j 29 Co 4i 2.42 .
23 Co 8j 30 Co 4i 2.42 .
23 Co 8j 31 Co 4e 4.57 .
23 Co 8j 32 Co 4e 4.57 .
23 Co 8j 33 Co 4e 2.58 .
23 Co 8j 34 Co 4e 5.18 .
23 Co 8j 35 Co 2d 4.16 .
23 Co 8j 36 Co 2d 4.78 .
23 Co 8j 37 Zr 4i 3.08 .
23 Co 8j 38 Zr 4i 6.58 .
23 Co 8j 39 Zr 4i 2.95 .
23 Co 8j 40 Zr 4i 4.73 .
24 Co 8j 25 Co 8j 5.14 .
24 Co 8j 26 Co 8j 5.14 .
24 Co 8j 27 Co 4i 4.09 .
24 Co 8j 28 Co 4i 4.09 .
24 Co 8j 29 Co 4i 4.57 .
24 Co 8j 30 Co 4i 4.57 .
24 Co 8j 31 Co 4e 2.42 .
24 Co 8j 32 Co 4e 2.42 .
24 Co 8j 33 Co 4e 5.18 .
24 Co 8j 34 Co 4e 2.58 .
24 Co 8j 35 Co 2d 4.78 .
24 Co 8j 36 Co 2d 4.16 .
24 Co 8j 37 Zr 4i 6.58 .
24 Co 8j 38 Zr 4i 3.08 .
24 Co 8j 39 Zr 4i 4.73 .
24 Co 8j 40 Zr 4i 2.95 .
25 Co 8j 26 Co 8j 2.39 .
25 Co 8j 27 Co 4i 6.27 .
25 Co 8j 28 Co 4i 5.01 .
25 Co 8j 29 Co 4i 2.37 .
25 Co 8j 30 Co 4i 3.95 .
25 Co 8j 31 Co 4e 5.07 .
25 Co 8j 32 Co 4e 3.96 .
25 Co 8j 33 Co 4e 4.11 .
25 Co 8j 34 Co 4e 2.71 .
25 Co 8j 35 Co 2d 4.46 .
25 Co 8j 36 Co 2d 2.35 .
25 Co 8j 37 Zr 4i 2.98 .
25 Co 8j 38 Zr 4i 4.78 .
25 Co 8j 39 Zr 4i 4.93 .
25 Co 8j 40 Zr 4i 2.90 .
26 Co 8j 27 Co 4i 5.01 .
26 Co 8j 28 Co 4i 6.27 .
26 Co 8j 29 Co 4i 3.95 .
26 Co 8j 30 Co 4i 2.37 .
26 Co 8j 31 Co 4e 3.96 .
26 Co 8j 32 Co 4e 5.07 .
26 Co 8j 33 Co 4e 4.11 .
26 Co 8j 34 Co 4e 2.71 .
26 Co 8j 35 Co 2d 4.46 .
26 Co 8j 36 Co 2d 2.35 .
26 Co 8j 37 Zr 4i 2.98 .
26 Co 8j 38 Zr 4i 4.78 .
26 Co 8j 39 Zr 4i 4.93 .
26 Co 8j 40 Zr 4i 2.90 .
27 Co 4i 28 Co 4i 2.39 .
27 Co 4i 29 Co 4i 5.07 .
27 Co 4i 30 Co 4i 3.96 .
27 Co 4i 31 Co 4e 2.37 .
27 Co 4i 32 Co 4e 3.95 .
27 Co 4i 33 Co 4e 2.71 .
27 Co 4i 34 Co 4e 4.11 .
27 Co 4i 35 Co 2d 2.35 .
27 Co 4i 36 Co 2d 4.46 .
27 Co 4i 37 Zr 4i 4.78 .
27 Co 4i 38 Zr 4i 2.98 .
27 Co 4i 39 Zr 4i 2.90 .
27 Co 4i 40 Zr 4i 4.93 .
28 Co 4i 29 Co 4i 3.96 .
28 Co 4i 30 Co 4i 5.07 .
28 Co 4i 31 Co 4e 3.95 .
28 Co 4i 32 Co 4e 2.37 .
28 Co 4i 33 Co 4e 2.71 .
28 Co 4i 34 Co 4e 4.11 .
28 Co 4i 35 Co 2d 2.35 .
28 Co 4i 36 Co 2d 4.46 .
28 Co 4i 37 Zr 4i 4.78 .
28 Co 4i 38 Zr 4i 2.98 .
28 Co 4i 39 Zr 4i 2.90 .
28 Co 4i 40 Zr 4i 4.93 .
29 Co 4i 30 Co 4i 4.17 .
29 Co 4i 31 Co 4e 6.27 .
29 Co 4i 32 Co 4e 4.69 .
29 Co 4i 33 Co 4e 2.53 .
29 Co 4i 34 Co 4e 4.01 .
29 Co 4i 35 Co 2d 4.11 .
29 Co 4i 36 Co 2d 4.11 .
29 Co 4i 37 Zr 4i 3.17 .
29 Co 4i 38 Zr 4i 4.57 .
29 Co 4i 39 Zr 4i 4.56 .
29 Co 4i 40 Zr 4i 3.18 .
30 Co 4i 31 Co 4e 4.69 .
30 Co 4i 32 Co 4e 6.27 .
30 Co 4i 33 Co 4e 2.53 .
30 Co 4i 34 Co 4e 4.01 .
30 Co 4i 35 Co 2d 4.11 .
30 Co 4i 36 Co 2d 4.11 .
30 Co 4i 37 Zr 4i 3.17 .
30 Co 4i 38 Zr 4i 4.57 .
30 Co 4i 39 Zr 4i 4.56 .
30 Co 4i 40 Zr 4i 3.18 .
31 Co 4e 32 Co 4e 4.17 .
31 Co 4e 33 Co 4e 4.01 .
31 Co 4e 34 Co 4e 2.53 .
31 Co 4e 35 Co 2d 4.11 .
31 Co 4e 36 Co 2d 4.11 .
31 Co 4e 37 Zr 4i 4.57 .
31 Co 4e 38 Zr 4i 3.17 .
31 Co 4e 39 Zr 4i 3.18 .
31 Co 4e 40 Zr 4i 4.56 .
32 Co 4e 33 Co 4e 4.01 .
32 Co 4e 34 Co 4e 2.53 .
32 Co 4e 35 Co 2d 4.11 .
32 Co 4e 36 Co 2d 4.11 .
32 Co 4e 37 Zr 4i 4.57 .
32 Co 4e 38 Zr 4i 3.17 .
32 Co 4e 39 Zr 4i 3.18 .
32 Co 4e 40 Zr 4i 4.56 .
33 Co 4e 34 Co 4e 6.27 .
33 Co 4e 35 Co 2d 2.49 .
33 Co 4e 36 Co 2d 6.36 .
33 Co 4e 37 Zr 4i 2.91 .
33 Co 4e 38 Zr 4i 4.93 .
33 Co 4e 39 Zr 4i 4.92 .
33 Co 4e 40 Zr 4i 4.95 .
34 Co 4e 35 Co 2d 6.36 .
34 Co 4e 36 Co 2d 2.49 .
34 Co 4e 37 Zr 4i 4.93 .
34 Co 4e 38 Zr 4i 2.91 .
34 Co 4e 39 Zr 4i 4.95 .
34 Co 4e 40 Zr 4i 4.92 .
35 Co 2d 36 Co 2d 6.27 .
35 Co 2d 37 Zr 4i 3.17 .
35 Co 2d 38 Zr 4i 4.59 .
35 Co 2d 39 Zr 4i 3.18 .
35 Co 2d 40 Zr 4i 4.59 .
36 Co 2d 37 Zr 4i 4.59 .
36 Co 2d 38 Zr 4i 3.17 .
36 Co 2d 39 Zr 4i 4.59 .
36 Co 2d 40 Zr 4i 3.18 .
37 Zr 4i 38 Zr 4i 6.27 .
37 Zr 4i 39 Zr 4i 3.85 .
37 Zr 4i 40 Zr 4i 4.79 .
38 Zr 4i 39 Zr 4i 4.79 .
38 Zr 4i 40 Zr 4i 3.85 .
39 Zr 4i 40 Zr 4i 6.27 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (6, 6, 8) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: