Material:

ZrCo7

ID:

MMD-511

Explore database:

Compounds with the same formula: ZrCo7 (6 entries found)
Compounds with the same elements: Zr-Co (42 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

ZrCo7

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

10.2323

b (Å)

8.4133

c (Å)

4.6400

α (deg.)

90.000

β (deg.)

76.393

γ (deg.)

90.000

Volume (Å3)

388.233

Density (g/cm3)

8.619

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-72.4 meV/atom

Formation energy above hull

70.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo7

6 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

39.91 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.94 MJ/m3 (= -2.28 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.42 MJ/m3 (= -3.44 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.48 MJ/m3 (= -1.16 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.91

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.057410 0.000000 0.745600 1.58 . .
2 Co 4i 0.942590 0.000000 0.254400 1.58 . .
3 Co 4i 0.557410 0.500000 0.745600 1.58 . .
4 Co 4i 0.442590 0.500000 0.254400 1.58 . .
5 Co 8j 0.384150 0.238140 0.054390 1.44 . .
6 Co 8j 0.615850 0.761860 0.945610 1.44 . .
7 Co 8j 0.615850 0.238140 0.945610 1.44 . .
8 Co 8j 0.384150 0.761860 0.054390 1.44 . .
9 Co 8j 0.884150 0.738140 0.054390 1.44 . .
10 Co 8j 0.115850 0.261860 0.945610 1.44 . .
11 Co 8j 0.115850 0.738140 0.945610 1.44 . .
12 Co 8j 0.884150 0.261860 0.054390 1.44 . .
13 Co 8j 0.701000 0.141290 0.384290 1.55 . .
14 Co 8j 0.299000 0.858710 0.615710 1.55 . .
15 Co 8j 0.299000 0.141290 0.615710 1.55 . .
16 Co 8j 0.701000 0.858710 0.384290 1.55 . .
17 Co 8j 0.201000 0.641290 0.384290 1.55 . .
18 Co 8j 0.799000 0.358710 0.615710 1.55 . .
19 Co 8j 0.799000 0.641290 0.615710 1.55 . .
20 Co 8j 0.201000 0.358710 0.384290 1.55 . .
21 Co 4i 0.500430 0.000000 0.249470 1.65 . .
22 Co 4i 0.499570 0.000000 0.750530 1.65 . .
23 Co 4i 0.000430 0.500000 0.249470 1.65 . .
24 Co 4i 0.999570 0.500000 0.750530 1.65 . .
25 Co 4h -0.000000 0.226970 0.500000 1.61 . .
26 Co 4h -0.000000 0.773030 0.500000 1.61 . .
27 Co 4h 0.500000 0.726970 0.500000 1.61 . .
28 Co 4h 0.500000 0.273030 0.500000 1.61 . .
29 Zr 4i 0.785100 0.000000 0.826540 -0.24 . .
30 Zr 4i 0.214900 0.000000 0.173460 -0.24 . .
31 Zr 4i 0.285100 0.500000 0.826540 -0.24 . .
32 Zr 4i 0.714900 0.500000 0.173460 -0.24 . .
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 Co 4i 2 Co 4i 2.38 .
1 Co 4i 3 Co 4i 6.62 .
1 Co 4i 4 Co 4i 5.85 .
1 Co 4i 5 Co 8j 4.42 .
1 Co 4i 6 Co 8j 4.83 .
1 Co 4i 7 Co 8j 4.83 .
1 Co 4i 8 Co 8j 4.42 .
1 Co 4i 9 Co 8j 2.98 .
1 Co 4i 10 Co 8j 2.52 .
1 Co 4i 11 Co 8j 2.52 .
1 Co 4i 12 Co 8j 2.98 .
1 Co 4i 13 Co 8j 4.29 .
1 Co 4i 14 Co 8j 2.68 .
1 Co 4i 15 Co 8j 2.68 .
1 Co 4i 16 Co 8j 4.29 .
1 Co 4i 17 Co 8j 3.59 .
1 Co 4i 18 Co 8j 4.15 .
1 Co 4i 19 Co 8j 4.15 .
1 Co 4i 20 Co 8j 3.59 .
1 Co 4i 21 Co 4i 4.58 .
1 Co 4i 22 Co 4i 4.53 .
1 Co 4i 23 Co 4i 4.78 .
1 Co 4i 24 Co 4i 4.25 .
1 Co 4i 25 Co 4h 2.37 .
1 Co 4i 26 Co 4h 2.37 .
1 Co 4i 27 Co 4h 4.97 .
1 Co 4i 28 Co 4h 4.97 .
1 Co 4i 29 Zr 4i 2.72 .
1 Co 4i 30 Zr 4i 2.76 .
1 Co 4i 31 Zr 4i 4.87 .
1 Co 4i 32 Zr 4i 5.54 .
2 Co 4i 3 Co 4i 5.85 .
2 Co 4i 4 Co 4i 6.62 .
2 Co 4i 5 Co 8j 4.83 .
2 Co 4i 6 Co 8j 4.42 .
2 Co 4i 7 Co 8j 4.42 .
2 Co 4i 8 Co 8j 4.83 .
2 Co 4i 9 Co 8j 2.52 .
2 Co 4i 10 Co 8j 2.98 .
2 Co 4i 11 Co 8j 2.98 .
2 Co 4i 12 Co 8j 2.52 .
2 Co 4i 13 Co 8j 2.68 .
2 Co 4i 14 Co 8j 4.29 .
2 Co 4i 15 Co 8j 4.29 .
2 Co 4i 16 Co 8j 2.68 .
2 Co 4i 17 Co 8j 4.15 .
2 Co 4i 18 Co 8j 3.59 .
2 Co 4i 19 Co 8j 3.59 .
2 Co 4i 20 Co 8j 4.15 .
2 Co 4i 21 Co 4i 4.53 .
2 Co 4i 22 Co 4i 4.58 .
2 Co 4i 23 Co 4i 4.25 .
2 Co 4i 24 Co 4i 4.78 .
2 Co 4i 25 Co 4h 2.37 .
2 Co 4i 26 Co 4h 2.37 .
2 Co 4i 27 Co 4h 4.97 .
2 Co 4i 28 Co 4h 4.97 .
2 Co 4i 29 Zr 4i 2.76 .
2 Co 4i 30 Zr 4i 2.72 .
2 Co 4i 31 Zr 4i 5.54 .
2 Co 4i 32 Zr 4i 4.87 .
3 Co 4i 4 Co 4i 2.38 .
3 Co 4i 5 Co 8j 2.98 .
3 Co 4i 6 Co 8j 2.52 .
3 Co 4i 7 Co 8j 2.52 .
3 Co 4i 8 Co 8j 2.98 .
3 Co 4i 9 Co 8j 4.42 .
3 Co 4i 10 Co 8j 4.83 .
3 Co 4i 11 Co 8j 4.83 .
3 Co 4i 12 Co 8j 4.42 .
3 Co 4i 13 Co 8j 3.59 .
3 Co 4i 14 Co 8j 4.15 .
3 Co 4i 15 Co 8j 4.15 .
3 Co 4i 16 Co 8j 3.59 .
3 Co 4i 17 Co 8j 4.29 .
3 Co 4i 18 Co 8j 2.68 .
3 Co 4i 19 Co 8j 2.68 .
3 Co 4i 20 Co 8j 4.29 .
3 Co 4i 21 Co 4i 4.78 .
3 Co 4i 22 Co 4i 4.25 .
3 Co 4i 23 Co 4i 4.58 .
3 Co 4i 24 Co 4i 4.53 .
3 Co 4i 25 Co 4h 4.97 .
3 Co 4i 26 Co 4h 4.97 .
3 Co 4i 27 Co 4h 2.37 .
3 Co 4i 28 Co 4h 2.37 .
3 Co 4i 29 Zr 4i 4.87 .
3 Co 4i 30 Zr 4i 5.54 .
3 Co 4i 31 Zr 4i 2.72 .
3 Co 4i 32 Zr 4i 2.76 .
4 Co 4i 5 Co 8j 2.52 .
4 Co 4i 6 Co 8j 2.98 .
4 Co 4i 7 Co 8j 2.98 .
4 Co 4i 8 Co 8j 2.52 .
4 Co 4i 9 Co 8j 4.83 .
4 Co 4i 10 Co 8j 4.42 .
4 Co 4i 11 Co 8j 4.42 .
4 Co 4i 12 Co 8j 4.83 .
4 Co 4i 13 Co 8j 4.15 .
4 Co 4i 14 Co 8j 3.59 .
4 Co 4i 15 Co 8j 3.59 .
4 Co 4i 16 Co 8j 4.15 .
4 Co 4i 17 Co 8j 2.68 .
4 Co 4i 18 Co 8j 4.29 .
4 Co 4i 19 Co 8j 4.29 .
4 Co 4i 20 Co 8j 2.68 .
4 Co 4i 21 Co 4i 4.25 .
4 Co 4i 22 Co 4i 4.78 .
4 Co 4i 23 Co 4i 4.53 .
4 Co 4i 24 Co 4i 4.58 .
4 Co 4i 25 Co 4h 4.97 .
4 Co 4i 26 Co 4h 4.97 .
4 Co 4i 27 Co 4h 2.37 .
4 Co 4i 28 Co 4h 2.37 .
4 Co 4i 29 Zr 4i 5.54 .
4 Co 4i 30 Zr 4i 4.87 .
4 Co 4i 31 Zr 4i 2.76 .
4 Co 4i 32 Zr 4i 2.72 .
5 Co 8j 6 Co 8j 4.62 .
5 Co 8j 7 Co 8j 2.30 .
5 Co 8j 8 Co 8j 4.01 .
5 Co 8j 9 Co 8j 6.62 .
5 Co 8j 10 Co 8j 2.91 .
5 Co 8j 11 Co 8j 5.11 .
5 Co 8j 12 Co 8j 5.12 .
5 Co 8j 13 Co 8j 3.98 .
5 Co 8j 14 Co 8j 3.99 .
5 Co 8j 15 Co 8j 2.53 .
5 Co 8j 16 Co 8j 5.04 .
5 Co 8j 17 Co 8j 4.00 .
5 Co 8j 18 Co 8j 4.37 .
5 Co 8j 19 Co 8j 5.44 .
5 Co 8j 20 Co 8j 2.35 .
5 Co 8j 21 Co 4i 2.60 .
5 Co 8j 22 Co 4i 2.57 .
5 Co 8j 23 Co 4i 4.41 .
5 Co 8j 24 Co 4i 4.98 .
5 Co 8j 25 Co 4h 3.99 .
5 Co 8j 26 Co 4h 5.59 .
5 Co 8j 27 Co 4h 4.85 .
5 Co 8j 28 Co 4h 2.58 .
5 Co 8j 29 Zr 4i 4.46 .
5 Co 8j 30 Zr 4i 2.62 .
5 Co 8j 31 Zr 4i 2.74 .
5 Co 8j 32 Zr 4i 4.18 .
6 Co 8j 7 Co 8j 4.01 .
6 Co 8j 8 Co 8j 2.30 .
6 Co 8j 9 Co 8j 2.91 .
6 Co 8j 10 Co 8j 6.62 .
6 Co 8j 11 Co 8j 5.12 .
6 Co 8j 12 Co 8j 5.11 .
6 Co 8j 13 Co 8j 3.99 .
6 Co 8j 14 Co 8j 3.98 .
6 Co 8j 15 Co 8j 5.04 .
6 Co 8j 16 Co 8j 2.53 .
6 Co 8j 17 Co 8j 4.37 .
6 Co 8j 18 Co 8j 4.00 .
6 Co 8j 19 Co 8j 2.35 .
6 Co 8j 20 Co 8j 5.44 .
6 Co 8j 21 Co 4i 2.57 .
6 Co 8j 22 Co 4i 2.60 .
6 Co 8j 23 Co 4i 4.98 .
6 Co 8j 24 Co 4i 4.41 .
6 Co 8j 25 Co 4h 5.59 .
6 Co 8j 26 Co 4h 3.99 .
6 Co 8j 27 Co 4h 2.58 .
6 Co 8j 28 Co 4h 4.85 .
6 Co 8j 29 Zr 4i 2.62 .
6 Co 8j 30 Zr 4i 4.46 .
6 Co 8j 31 Zr 4i 4.18 .
6 Co 8j 32 Zr 4i 2.74 .
7 Co 8j 8 Co 8j 4.62 .
7 Co 8j 9 Co 8j 5.11 .
7 Co 8j 10 Co 8j 5.12 .
7 Co 8j 11 Co 8j 6.62 .
7 Co 8j 12 Co 8j 2.91 .
7 Co 8j 13 Co 8j 2.53 .
7 Co 8j 14 Co 8j 5.04 .
7 Co 8j 15 Co 8j 3.98 .
7 Co 8j 16 Co 8j 3.99 .
7 Co 8j 17 Co 8j 5.44 .
7 Co 8j 18 Co 8j 2.35 .
7 Co 8j 19 Co 8j 4.00 .
7 Co 8j 20 Co 8j 4.37 .
7 Co 8j 21 Co 4i 2.57 .
7 Co 8j 22 Co 4i 2.60 .
7 Co 8j 23 Co 4i 4.98 .
7 Co 8j 24 Co 4i 4.41 .
7 Co 8j 25 Co 4h 3.99 .
7 Co 8j 26 Co 4h 5.59 .
7 Co 8j 27 Co 4h 4.85 .
7 Co 8j 28 Co 4h 2.58 .
7 Co 8j 29 Zr 4i 2.62 .
7 Co 8j 30 Zr 4i 4.46 .
7 Co 8j 31 Zr 4i 4.18 .
7 Co 8j 32 Zr 4i 2.74 .
8 Co 8j 9 Co 8j 5.12 .
8 Co 8j 10 Co 8j 5.11 .
8 Co 8j 11 Co 8j 2.91 .
8 Co 8j 12 Co 8j 6.62 .
8 Co 8j 13 Co 8j 5.04 .
8 Co 8j 14 Co 8j 2.53 .
8 Co 8j 15 Co 8j 3.99 .
8 Co 8j 16 Co 8j 3.98 .
8 Co 8j 17 Co 8j 2.35 .
8 Co 8j 18 Co 8j 5.44 .
8 Co 8j 19 Co 8j 4.37 .
8 Co 8j 20 Co 8j 4.00 .
8 Co 8j 21 Co 4i 2.60 .
8 Co 8j 22 Co 4i 2.57 .
8 Co 8j 23 Co 4i 4.41 .
8 Co 8j 24 Co 4i 4.98 .
8 Co 8j 25 Co 4h 5.59 .
8 Co 8j 26 Co 4h 3.99 .
8 Co 8j 27 Co 4h 2.58 .
8 Co 8j 28 Co 4h 4.85 .
8 Co 8j 29 Zr 4i 4.46 .
8 Co 8j 30 Zr 4i 2.62 .
8 Co 8j 31 Zr 4i 2.74 .
8 Co 8j 32 Zr 4i 4.18 .
9 Co 8j 10 Co 8j 4.62 .
9 Co 8j 11 Co 8j 2.30 .
9 Co 8j 12 Co 8j 4.01 .
9 Co 8j 13 Co 8j 4.00 .
9 Co 8j 14 Co 8j 4.37 .
9 Co 8j 15 Co 8j 5.44 .
9 Co 8j 16 Co 8j 2.35 .
9 Co 8j 17 Co 8j 3.98 .
9 Co 8j 18 Co 8j 3.99 .
9 Co 8j 19 Co 8j 2.53 .
9 Co 8j 20 Co 8j 5.04 .
9 Co 8j 21 Co 4i 4.41 .
9 Co 8j 22 Co 4i 4.98 .
9 Co 8j 23 Co 4i 2.60 .
9 Co 8j 24 Co 4i 2.57 .
9 Co 8j 25 Co 4h 4.85 .
9 Co 8j 26 Co 4h 2.58 .
9 Co 8j 27 Co 4h 3.99 .
9 Co 8j 28 Co 4h 5.59 .
9 Co 8j 29 Zr 4i 2.74 .
9 Co 8j 30 Zr 4i 4.18 .
9 Co 8j 31 Zr 4i 4.46 .
9 Co 8j 32 Zr 4i 2.62 .
10 Co 8j 11 Co 8j 4.01 .
10 Co 8j 12 Co 8j 2.30 .
10 Co 8j 13 Co 8j 4.37 .
10 Co 8j 14 Co 8j 4.00 .
10 Co 8j 15 Co 8j 2.35 .
10 Co 8j 16 Co 8j 5.44 .
10 Co 8j 17 Co 8j 3.99 .
10 Co 8j 18 Co 8j 3.98 .
10 Co 8j 19 Co 8j 5.04 .
10 Co 8j 20 Co 8j 2.53 .
10 Co 8j 21 Co 4i 4.98 .
10 Co 8j 22 Co 4i 4.41 .
10 Co 8j 23 Co 4i 2.57 .
10 Co 8j 24 Co 4i 2.60 .
10 Co 8j 25 Co 4h 2.58 .
10 Co 8j 26 Co 4h 4.85 .
10 Co 8j 27 Co 4h 5.59 .
10 Co 8j 28 Co 4h 3.99 .
10 Co 8j 29 Zr 4i 4.18 .
10 Co 8j 30 Zr 4i 2.74 .
10 Co 8j 31 Zr 4i 2.62 .
10 Co 8j 32 Zr 4i 4.46 .
11 Co 8j 12 Co 8j 4.62 .
11 Co 8j 13 Co 8j 5.44 .
11 Co 8j 14 Co 8j 2.35 .
11 Co 8j 15 Co 8j 4.00 .
11 Co 8j 16 Co 8j 4.37 .
11 Co 8j 17 Co 8j 2.53 .
11 Co 8j 18 Co 8j 5.04 .
11 Co 8j 19 Co 8j 3.98 .
11 Co 8j 20 Co 8j 3.99 .
11 Co 8j 21 Co 4i 4.98 .
11 Co 8j 22 Co 4i 4.41 .
11 Co 8j 23 Co 4i 2.57 .
11 Co 8j 24 Co 4i 2.60 .
11 Co 8j 25 Co 4h 4.85 .
11 Co 8j 26 Co 4h 2.58 .
11 Co 8j 27 Co 4h 3.99 .
11 Co 8j 28 Co 4h 5.59 .
11 Co 8j 29 Zr 4i 4.18 .
11 Co 8j 30 Zr 4i 2.74 .
11 Co 8j 31 Zr 4i 2.62 .
11 Co 8j 32 Zr 4i 4.46 .
12 Co 8j 13 Co 8j 2.35 .
12 Co 8j 14 Co 8j 5.44 .
12 Co 8j 15 Co 8j 4.37 .
12 Co 8j 16 Co 8j 4.00 .
12 Co 8j 17 Co 8j 5.04 .
12 Co 8j 18 Co 8j 2.53 .
12 Co 8j 19 Co 8j 3.99 .
12 Co 8j 20 Co 8j 3.98 .
12 Co 8j 21 Co 4i 4.41 .
12 Co 8j 22 Co 4i 4.98 .
12 Co 8j 23 Co 4i 2.60 .
12 Co 8j 24 Co 4i 2.57 .
12 Co 8j 25 Co 4h 2.58 .
12 Co 8j 26 Co 4h 4.85 .
12 Co 8j 27 Co 4h 5.59 .
12 Co 8j 28 Co 4h 3.99 .
12 Co 8j 29 Zr 4i 2.74 .
12 Co 8j 30 Zr 4i 4.18 .
12 Co 8j 31 Zr 4i 4.46 .
12 Co 8j 32 Zr 4i 2.62 .
13 Co 8j 14 Co 8j 4.65 .
13 Co 8j 15 Co 8j 4.00 .
13 Co 8j 16 Co 8j 2.38 .
13 Co 8j 17 Co 8j 6.62 .
13 Co 8j 18 Co 8j 2.45 .
13 Co 8j 19 Co 8j 4.51 .
13 Co 8j 20 Co 8j 5.43 .
13 Co 8j 21 Co 4i 2.57 .
13 Co 8j 22 Co 4i 2.63 .
13 Co 8j 23 Co 4i 4.24 .
13 Co 8j 24 Co 4i 4.78 .
13 Co 8j 25 Co 4h 3.31 .
13 Co 8j 26 Co 4h 4.47 .
13 Co 8j 27 Co 4h 4.02 .
13 Co 8j 28 Co 4h 2.29 .
13 Co 8j 29 Zr 4i 2.68 .
13 Co 8j 30 Zr 4i 5.25 .
13 Co 8j 31 Zr 4i 5.23 .
13 Co 8j 32 Zr 4i 3.17 .
14 Co 8j 15 Co 8j 2.38 .
14 Co 8j 16 Co 8j 4.00 .
14 Co 8j 17 Co 8j 2.45 .
14 Co 8j 18 Co 8j 6.62 .
14 Co 8j 19 Co 8j 5.43 .
14 Co 8j 20 Co 8j 4.51 .
14 Co 8j 21 Co 4i 2.63 .
14 Co 8j 22 Co 4i 2.57 .
14 Co 8j 23 Co 4i 4.78 .
14 Co 8j 24 Co 4i 4.24 .
14 Co 8j 25 Co 4h 4.47 .
14 Co 8j 26 Co 4h 3.31 .
14 Co 8j 27 Co 4h 2.29 .
14 Co 8j 28 Co 4h 4.02 .
14 Co 8j 29 Zr 4i 5.25 .
14 Co 8j 30 Zr 4i 2.68 .
14 Co 8j 31 Zr 4i 3.17 .
14 Co 8j 32 Zr 4i 5.23 .
15 Co 8j 16 Co 8j 4.65 .
15 Co 8j 17 Co 8j 4.51 .
15 Co 8j 18 Co 8j 5.43 .
15 Co 8j 19 Co 8j 6.62 .
15 Co 8j 20 Co 8j 2.45 .
15 Co 8j 21 Co 4i 2.63 .
15 Co 8j 22 Co 4i 2.57 .
15 Co 8j 23 Co 4i 4.78 .
15 Co 8j 24 Co 4i 4.24 .
15 Co 8j 25 Co 4h 3.31 .
15 Co 8j 26 Co 4h 4.47 .
15 Co 8j 27 Co 4h 4.02 .
15 Co 8j 28 Co 4h 2.29 .
15 Co 8j 29 Zr 4i 5.25 .
15 Co 8j 30 Zr 4i 2.68 .
15 Co 8j 31 Zr 4i 3.17 .
15 Co 8j 32 Zr 4i 5.23 .
16 Co 8j 17 Co 8j 5.43 .
16 Co 8j 18 Co 8j 4.51 .
16 Co 8j 19 Co 8j 2.45 .
16 Co 8j 20 Co 8j 6.62 .
16 Co 8j 21 Co 4i 2.57 .
16 Co 8j 22 Co 4i 2.63 .
16 Co 8j 23 Co 4i 4.24 .
16 Co 8j 24 Co 4i 4.78 .
16 Co 8j 25 Co 4h 4.47 .
16 Co 8j 26 Co 4h 3.31 .
16 Co 8j 27 Co 4h 2.29 .
16 Co 8j 28 Co 4h 4.02 .
16 Co 8j 29 Zr 4i 2.68 .
16 Co 8j 30 Zr 4i 5.25 .
16 Co 8j 31 Zr 4i 5.23 .
16 Co 8j 32 Zr 4i 3.17 .
17 Co 8j 18 Co 8j 4.65 .
17 Co 8j 19 Co 8j 4.00 .
17 Co 8j 20 Co 8j 2.38 .
17 Co 8j 21 Co 4i 4.24 .
17 Co 8j 22 Co 4i 4.78 .
17 Co 8j 23 Co 4i 2.57 .
17 Co 8j 24 Co 4i 2.63 .
17 Co 8j 25 Co 4h 4.02 .
17 Co 8j 26 Co 4h 2.29 .
17 Co 8j 27 Co 4h 3.31 .
17 Co 8j 28 Co 4h 4.47 .
17 Co 8j 29 Zr 4i 5.23 .
17 Co 8j 30 Zr 4i 3.17 .
17 Co 8j 31 Zr 4i 2.68 .
17 Co 8j 32 Zr 4i 5.25 .
18 Co 8j 19 Co 8j 2.38 .
18 Co 8j 20 Co 8j 4.00 .
18 Co 8j 21 Co 4i 4.78 .
18 Co 8j 22 Co 4i 4.24 .
18 Co 8j 23 Co 4i 2.63 .
18 Co 8j 24 Co 4i 2.57 .
18 Co 8j 25 Co 4h 2.29 .
18 Co 8j 26 Co 4h 4.02 .
18 Co 8j 27 Co 4h 4.47 .
18 Co 8j 28 Co 4h 3.31 .
18 Co 8j 29 Zr 4i 3.17 .
18 Co 8j 30 Zr 4i 5.23 .
18 Co 8j 31 Zr 4i 5.25 .
18 Co 8j 32 Zr 4i 2.68 .
19 Co 8j 20 Co 8j 4.65 .
19 Co 8j 21 Co 4i 4.78 .
19 Co 8j 22 Co 4i 4.24 .
19 Co 8j 23 Co 4i 2.63 .
19 Co 8j 24 Co 4i 2.57 .
19 Co 8j 25 Co 4h 4.02 .
19 Co 8j 26 Co 4h 2.29 .
19 Co 8j 27 Co 4h 3.31 .
19 Co 8j 28 Co 4h 4.47 .
19 Co 8j 29 Zr 4i 3.17 .
19 Co 8j 30 Zr 4i 5.23 .
19 Co 8j 31 Zr 4i 5.25 .
19 Co 8j 32 Zr 4i 2.68 .
20 Co 8j 21 Co 4i 4.24 .
20 Co 8j 22 Co 4i 4.78 .
20 Co 8j 23 Co 4i 2.57 .
20 Co 8j 24 Co 4i 2.63 .
20 Co 8j 25 Co 4h 2.29 .
20 Co 8j 26 Co 4h 4.02 .
20 Co 8j 27 Co 4h 4.47 .
20 Co 8j 28 Co 4h 3.31 .
20 Co 8j 29 Zr 4i 5.23 .
20 Co 8j 30 Zr 4i 3.17 .
20 Co 8j 31 Zr 4i 2.68 .
20 Co 8j 32 Zr 4i 5.25 .
21 Co 4i 22 Co 4i 2.32 .
21 Co 4i 23 Co 4i 6.62 .
21 Co 4i 24 Co 4i 6.60 .
21 Co 4i 25 Co 4h 5.33 .
21 Co 4i 26 Co 4h 5.33 .
21 Co 4i 27 Co 4h 2.57 .
21 Co 4i 28 Co 4h 2.57 .
21 Co 4i 29 Zr 4i 3.11 .
21 Co 4i 30 Zr 4i 3.02 .
21 Co 4i 31 Zr 4i 5.19 .
21 Co 4i 32 Zr 4i 4.72 .
22 Co 4i 23 Co 4i 6.60 .
22 Co 4i 24 Co 4i 6.62 .
22 Co 4i 25 Co 4h 5.33 .
22 Co 4i 26 Co 4h 5.33 .
22 Co 4i 27 Co 4h 2.57 .
22 Co 4i 28 Co 4h 2.57 .
22 Co 4i 29 Zr 4i 3.02 .
22 Co 4i 30 Zr 4i 3.11 .
22 Co 4i 31 Zr 4i 4.72 .
22 Co 4i 32 Zr 4i 5.19 .
23 Co 4i 24 Co 4i 2.32 .
23 Co 4i 25 Co 4h 2.57 .
23 Co 4i 26 Co 4h 2.57 .
23 Co 4i 27 Co 4h 5.33 .
23 Co 4i 28 Co 4h 5.33 .
23 Co 4i 29 Zr 4i 5.19 .
23 Co 4i 30 Zr 4i 4.72 .
23 Co 4i 31 Zr 4i 3.11 .
23 Co 4i 32 Zr 4i 3.02 .
24 Co 4i 25 Co 4h 2.57 .
24 Co 4i 26 Co 4h 2.57 .
24 Co 4i 27 Co 4h 5.33 .
24 Co 4i 28 Co 4h 5.33 .
24 Co 4i 29 Zr 4i 4.72 .
24 Co 4i 30 Zr 4i 5.19 .
24 Co 4i 31 Zr 4i 3.02 .
24 Co 4i 32 Zr 4i 3.11 .
25 Co 4h 26 Co 4h 3.82 .
25 Co 4h 27 Co 4h 6.62 .
25 Co 4h 28 Co 4h 5.13 .
25 Co 4h 29 Zr 4i 3.03 .
25 Co 4h 30 Zr 4i 3.03 .
25 Co 4h 31 Zr 4i 4.26 .
25 Co 4h 32 Zr 4i 4.26 .
26 Co 4h 27 Co 4h 5.13 .
26 Co 4h 28 Co 4h 6.62 .
26 Co 4h 29 Zr 4i 3.03 .
26 Co 4h 30 Zr 4i 3.03 .
26 Co 4h 31 Zr 4i 4.26 .
26 Co 4h 32 Zr 4i 4.26 .
27 Co 4h 28 Co 4h 3.82 .
27 Co 4h 29 Zr 4i 4.26 .
27 Co 4h 30 Zr 4i 4.26 .
27 Co 4h 31 Zr 4i 3.03 .
27 Co 4h 32 Zr 4i 3.03 .
28 Co 4h 29 Zr 4i 4.26 .
28 Co 4h 30 Zr 4i 4.26 .
28 Co 4h 31 Zr 4i 3.03 .
28 Co 4h 32 Zr 4i 3.03 .
29 Zr 4i 30 Zr 4i 4.72 .
29 Zr 4i 31 Zr 4i 6.62 .
29 Zr 4i 32 Zr 4i 4.50 .
30 Zr 4i 31 Zr 4i 4.50 .
30 Zr 4i 32 Zr 4i 6.62 .
31 Zr 4i 32 Zr 4i 4.72 .
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, 12) 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: