Material:

Zr2Co16B

ID:

MMD-583

Explore database:

Compounds with the same formula: Zr2Co16B (4 entries found)
Compounds with the same elements: Zr-Co-B (50 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

Zr2Co16B

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

9.2376

b (Å)

8.0088

c (Å)

6.0950

α (deg.)

90.000

β (deg.)

98.339

γ (deg.)

90.000

Volume (Å3)

446.155

Density (g/cm3)

8.458

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.4 meV/atom

Formation energy above hull

43.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co16B

4 entries found

Compounds with the same elements: Zr-Co-B

50 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-B system

6 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

42.14 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.23 MJ/m3 (= -0.64 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.14 MJ/m3 (= -0.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.09 MJ/m3 (= 0.26 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 B 2a 0.343930 0.000000 0.157200 -0.08 . .
2 B 2a 0.843930 0.500000 0.157200 -0.08 . .
3 Co 8j 0.946250 0.260860 0.305380 1.34 . .
4 Co 8j 0.946250 0.739140 0.305380 1.34 . .
5 Co 8j 0.446250 0.760860 0.305380 1.34 . .
6 Co 8j 0.446250 0.239140 0.305380 1.34 . .
7 Co 8j 0.484850 0.141970 0.956950 1.42 . .
8 Co 8j 0.484850 0.858030 0.956950 1.42 . .
9 Co 8j 0.984850 0.641970 0.956950 1.42 . .
10 Co 8j 0.984850 0.358030 0.956950 1.42 . .
11 Co 8j 0.994680 0.000000 0.492110 1.44 . .
12 Co 8j 0.494680 0.500000 0.492110 1.44 . .
13 Co 8j 0.094910 0.249990 0.658880 1.53 . .
14 Co 8j 0.094910 0.750010 0.658880 1.53 . .
15 Co 8j 0.594910 0.749990 0.658880 1.53 . .
16 Co 8j 0.594910 0.250010 0.658880 1.53 . .
17 Co 8j 0.244310 0.239100 0.012020 1.33 . .
18 Co 8j 0.244310 0.760900 0.012020 1.33 . .
19 Co 4i 0.744310 0.739100 0.012020 1.33 . .
20 Co 4i 0.744310 0.260900 0.012020 1.33 . .
21 Co 4i 0.205420 0.142190 0.360520 1.42 . .
22 Co 4i 0.205420 0.857810 0.360520 1.42 . .
23 Co 4f 0.705420 0.642190 0.360520 1.42 . .
24 Co 4f 0.705420 0.357810 0.360520 1.42 . .
25 Co 4f 0.345070 0.296630 0.658530 1.47 . .
26 Co 4f 0.345070 0.703370 0.658530 1.47 . .
27 Co 4h 0.845070 0.796630 0.658530 1.47 . .
28 Co 4h 0.845070 0.203370 0.658530 1.47 . .
29 Co 4h 0.695810 0.000000 0.824330 1.44 . .
30 Co 4h 0.195810 0.500000 0.824330 1.44 . .
31 Co 4i 0.444240 0.000000 0.555880 1.59 . .
32 Co 4i 0.944240 0.500000 0.555880 1.59 . .
33 Co 4i 0.245420 0.000000 0.760330 1.59 . .
34 Co 4i 0.745420 0.500000 0.760330 1.59 . .
35 Zr 4i 0.000870 0.000000 0.000320 -0.34 . .
36 Zr 4i 0.500870 0.500000 0.000320 -0.34 . .
37 Zr 4i 0.689780 0.000000 0.316600 -0.34 . .
38 Zr 4i 0.189780 0.500000 0.316600 -0.34 . .
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 B 2a 2 B 2a 6.11 .
1 B 2a 3 Co 8j 4.43 .
1 B 2a 4 Co 8j 4.43 .
1 B 2a 5 Co 8j 2.26 .
1 B 2a 6 Co 8j 2.26 .
1 B 2a 7 Co 8j 2.22 .
1 B 2a 8 Co 8j 2.22 .
1 B 2a 9 Co 8j 4.42 .
1 B 2a 10 Co 8j 4.42 .
1 B 2a 11 Co 8j 4.06 .
1 B 2a 12 Co 8j 4.62 .
1 B 2a 13 Co 8j 4.06 .
1 B 2a 14 Co 8j 4.06 .
1 B 2a 15 Co 8j 4.08 .
1 B 2a 16 Co 8j 4.08 .
1 B 2a 17 Co 8j 2.25 .
1 B 2a 18 Co 8j 2.25 .
1 B 2a 19 Co 4i 4.45 .
1 B 2a 20 Co 4i 4.45 .
1 B 2a 21 Co 4i 2.22 .
1 B 2a 22 Co 4i 2.22 .
1 B 2a 23 Co 4f 4.44 .
1 B 2a 24 Co 4f 4.44 .
1 B 2a 25 Co 4f 3.86 .
1 B 2a 26 Co 4f 3.86 .
1 B 2a 27 Co 4h 5.39 .
1 B 2a 28 Co 4h 5.39 .
1 B 2a 29 Co 4h 4.07 .
1 B 2a 30 Co 4h 4.61 .
1 B 2a 31 Co 4i 2.47 .
1 B 2a 32 Co 4i 6.18 .
1 B 2a 33 Co 4i 2.46 .
1 B 2a 34 Co 4i 6.18 .
1 B 2a 35 Zr 4i 3.17 .
1 B 2a 36 Zr 4i 4.41 .
1 B 2a 37 Zr 4i 3.20 .
1 B 2a 38 Zr 4i 4.41 .
2 B 2a 3 Co 8j 2.26 .
2 B 2a 4 Co 8j 2.26 .
2 B 2a 5 Co 8j 4.43 .
2 B 2a 6 Co 8j 4.43 .
2 B 2a 7 Co 8j 4.42 .
2 B 2a 8 Co 8j 4.42 .
2 B 2a 9 Co 8j 2.22 .
2 B 2a 10 Co 8j 2.22 .
2 B 2a 11 Co 8j 4.62 .
2 B 2a 12 Co 8j 4.06 .
2 B 2a 13 Co 8j 4.08 .
2 B 2a 14 Co 8j 4.08 .
2 B 2a 15 Co 8j 4.06 .
2 B 2a 16 Co 8j 4.06 .
2 B 2a 17 Co 8j 4.45 .
2 B 2a 18 Co 8j 4.45 .
2 B 2a 19 Co 4i 2.25 .
2 B 2a 20 Co 4i 2.25 .
2 B 2a 21 Co 4i 4.44 .
2 B 2a 22 Co 4i 4.44 .
2 B 2a 23 Co 4f 2.22 .
2 B 2a 24 Co 4f 2.22 .
2 B 2a 25 Co 4f 5.39 .
2 B 2a 26 Co 4f 5.39 .
2 B 2a 27 Co 4h 3.86 .
2 B 2a 28 Co 4h 3.86 .
2 B 2a 29 Co 4h 4.61 .
2 B 2a 30 Co 4h 4.07 .
2 B 2a 31 Co 4i 6.18 .
2 B 2a 32 Co 4i 2.47 .
2 B 2a 33 Co 4i 6.18 .
2 B 2a 34 Co 4i 2.46 .
2 B 2a 35 Zr 4i 4.41 .
2 B 2a 36 Zr 4i 3.17 .
2 B 2a 37 Zr 4i 4.41 .
2 B 2a 38 Zr 4i 3.20 .
3 Co 8j 4 Co 8j 3.83 .
3 Co 8j 5 Co 8j 6.11 .
3 Co 8j 6 Co 8j 4.62 .
3 Co 8j 7 Co 8j 4.58 .
3 Co 8j 8 Co 8j 5.52 .
3 Co 8j 9 Co 8j 3.76 .
3 Co 8j 10 Co 8j 2.34 .
3 Co 8j 11 Co 8j 2.39 .
3 Co 8j 12 Co 8j 4.87 .
3 Co 8j 13 Co 8j 2.38 .
3 Co 8j 14 Co 8j 4.58 .
3 Co 8j 15 Co 8j 5.71 .
3 Co 8j 16 Co 8j 4.15 .
3 Co 8j 17 Co 8j 3.50 .
3 Co 8j 18 Co 8j 5.31 .
3 Co 8j 19 Co 4i 4.51 .
3 Co 8j 20 Co 4i 2.39 .
3 Co 8j 21 Co 4i 2.55 .
3 Co 8j 22 Co 4i 4.00 .
3 Co 8j 23 Co 4f 3.82 .
3 Co 8j 24 Co 4f 2.43 .
3 Co 8j 25 Co 4f 4.00 .
3 Co 8j 26 Co 4f 5.34 .
3 Co 8j 27 Co 4h 4.46 .
3 Co 8j 28 Co 4h 2.51 .
3 Co 8j 29 Co 4h 4.04 .
3 Co 8j 30 Co 4h 4.11 .
3 Co 8j 31 Co 4i 5.08 .
3 Co 8j 32 Co 4i 2.45 .
3 Co 8j 33 Co 4i 4.18 .
3 Co 8j 34 Co 4i 4.04 .
3 Co 8j 35 Zr 4i 2.89 .
3 Co 8j 36 Zr 4i 4.67 .
3 Co 8j 37 Zr 4i 3.17 .
3 Co 8j 38 Zr 4i 2.95 .
4 Co 8j 5 Co 8j 4.62 .
4 Co 8j 6 Co 8j 6.11 .
4 Co 8j 7 Co 8j 5.52 .
4 Co 8j 8 Co 8j 4.58 .
4 Co 8j 9 Co 8j 2.34 .
4 Co 8j 10 Co 8j 3.76 .
4 Co 8j 11 Co 8j 2.39 .
4 Co 8j 12 Co 8j 4.87 .
4 Co 8j 13 Co 8j 4.58 .
4 Co 8j 14 Co 8j 2.38 .
4 Co 8j 15 Co 8j 4.15 .
4 Co 8j 16 Co 8j 5.71 .
4 Co 8j 17 Co 8j 5.31 .
4 Co 8j 18 Co 8j 3.50 .
4 Co 8j 19 Co 4i 2.39 .
4 Co 8j 20 Co 4i 4.51 .
4 Co 8j 21 Co 4i 4.00 .
4 Co 8j 22 Co 4i 2.55 .
4 Co 8j 23 Co 4f 2.43 .
4 Co 8j 24 Co 4f 3.82 .
4 Co 8j 25 Co 4f 5.34 .
4 Co 8j 26 Co 4f 4.00 .
4 Co 8j 27 Co 4h 2.51 .
4 Co 8j 28 Co 4h 4.46 .
4 Co 8j 29 Co 4h 4.04 .
4 Co 8j 30 Co 4h 4.11 .
4 Co 8j 31 Co 4i 5.08 .
4 Co 8j 32 Co 4i 2.45 .
4 Co 8j 33 Co 4i 4.18 .
4 Co 8j 34 Co 4i 4.04 .
4 Co 8j 35 Zr 4i 2.89 .
4 Co 8j 36 Zr 4i 4.67 .
4 Co 8j 37 Zr 4i 3.17 .
4 Co 8j 38 Zr 4i 2.95 .
5 Co 8j 6 Co 8j 3.83 .
5 Co 8j 7 Co 8j 3.76 .
5 Co 8j 8 Co 8j 2.34 .
5 Co 8j 9 Co 8j 4.58 .
5 Co 8j 10 Co 8j 5.52 .
5 Co 8j 11 Co 8j 4.87 .
5 Co 8j 12 Co 8j 2.39 .
5 Co 8j 13 Co 8j 5.71 .
5 Co 8j 14 Co 8j 4.15 .
5 Co 8j 15 Co 8j 2.38 .
5 Co 8j 16 Co 8j 4.58 .
5 Co 8j 17 Co 8j 4.51 .
5 Co 8j 18 Co 8j 2.39 .
5 Co 8j 19 Co 4i 3.50 .
5 Co 8j 20 Co 4i 5.31 .
5 Co 8j 21 Co 4i 3.82 .
5 Co 8j 22 Co 4i 2.43 .
5 Co 8j 23 Co 4f 2.55 .
5 Co 8j 24 Co 4f 4.00 .
5 Co 8j 25 Co 4f 4.46 .
5 Co 8j 26 Co 4f 2.51 .
5 Co 8j 27 Co 4h 4.00 .
5 Co 8j 28 Co 4h 5.34 .
5 Co 8j 29 Co 4h 4.11 .
5 Co 8j 30 Co 4h 4.04 .
5 Co 8j 31 Co 4i 2.45 .
5 Co 8j 32 Co 4i 5.08 .
5 Co 8j 33 Co 4i 4.04 .
5 Co 8j 34 Co 4i 4.18 .
5 Co 8j 35 Zr 4i 4.67 .
5 Co 8j 36 Zr 4i 2.89 .
5 Co 8j 37 Zr 4i 2.95 .
5 Co 8j 38 Zr 4i 3.17 .
6 Co 8j 7 Co 8j 2.34 .
6 Co 8j 8 Co 8j 3.76 .
6 Co 8j 9 Co 8j 5.52 .
6 Co 8j 10 Co 8j 4.58 .
6 Co 8j 11 Co 8j 4.87 .
6 Co 8j 12 Co 8j 2.39 .
6 Co 8j 13 Co 8j 4.15 .
6 Co 8j 14 Co 8j 5.71 .
6 Co 8j 15 Co 8j 4.58 .
6 Co 8j 16 Co 8j 2.38 .
6 Co 8j 17 Co 8j 2.39 .
6 Co 8j 18 Co 8j 4.51 .
6 Co 8j 19 Co 4i 5.31 .
6 Co 8j 20 Co 4i 3.50 .
6 Co 8j 21 Co 4i 2.43 .
6 Co 8j 22 Co 4i 3.82 .
6 Co 8j 23 Co 4f 4.00 .
6 Co 8j 24 Co 4f 2.55 .
6 Co 8j 25 Co 4f 2.51 .
6 Co 8j 26 Co 4f 4.46 .
6 Co 8j 27 Co 4h 5.34 .
6 Co 8j 28 Co 4h 4.00 .
6 Co 8j 29 Co 4h 4.11 .
6 Co 8j 30 Co 4h 4.04 .
6 Co 8j 31 Co 4i 2.45 .
6 Co 8j 32 Co 4i 5.08 .
6 Co 8j 33 Co 4i 4.04 .
6 Co 8j 34 Co 4i 4.18 .
6 Co 8j 35 Zr 4i 4.67 .
6 Co 8j 36 Zr 4i 2.89 .
6 Co 8j 37 Zr 4i 2.95 .
6 Co 8j 38 Zr 4i 3.17 .
7 Co 8j 8 Co 8j 2.27 .
7 Co 8j 9 Co 8j 6.11 .
7 Co 8j 10 Co 8j 4.93 .
7 Co 8j 11 Co 8j 5.11 .
7 Co 8j 12 Co 8j 4.04 .
7 Co 8j 13 Co 8j 3.89 .
7 Co 8j 14 Co 8j 4.92 .
7 Co 8j 15 Co 8j 3.84 .
7 Co 8j 16 Co 8j 2.37 .
7 Co 8j 17 Co 8j 2.42 .
7 Co 8j 18 Co 8j 3.82 .
7 Co 8j 19 Co 4i 4.00 .
7 Co 8j 20 Co 4i 2.56 .
7 Co 8j 21 Co 4i 3.82 .
7 Co 8j 22 Co 4i 4.44 .
7 Co 8j 23 Co 4f 4.98 .
7 Co 8j 24 Co 4f 3.43 .
7 Co 8j 25 Co 4f 2.41 .
7 Co 8j 26 Co 4f 4.08 .
7 Co 8j 27 Co 4h 4.88 .
7 Co 8j 28 Co 4h 4.05 .
7 Co 8j 29 Co 4h 2.49 .
7 Co 8j 30 Co 4h 3.92 .
7 Co 8j 31 Co 4i 2.67 .
7 Co 8j 32 Co 4i 5.92 .
7 Co 8j 33 Co 4i 2.62 .
7 Co 8j 34 Co 4i 4.04 .
7 Co 8j 35 Zr 4i 4.66 .
7 Co 8j 36 Zr 4i 2.88 .
7 Co 8j 37 Zr 4i 2.91 .
7 Co 8j 38 Zr 4i 4.71 .
8 Co 8j 9 Co 8j 4.93 .
8 Co 8j 10 Co 8j 6.11 .
8 Co 8j 11 Co 8j 5.11 .
8 Co 8j 12 Co 8j 4.04 .
8 Co 8j 13 Co 8j 4.92 .
8 Co 8j 14 Co 8j 3.89 .
8 Co 8j 15 Co 8j 2.37 .
8 Co 8j 16 Co 8j 3.84 .
8 Co 8j 17 Co 8j 3.82 .
8 Co 8j 18 Co 8j 2.42 .
8 Co 8j 19 Co 4i 2.56 .
8 Co 8j 20 Co 4i 4.00 .
8 Co 8j 21 Co 4i 4.44 .
8 Co 8j 22 Co 4i 3.82 .
8 Co 8j 23 Co 4f 3.43 .
8 Co 8j 24 Co 4f 4.98 .
8 Co 8j 25 Co 4f 4.08 .
8 Co 8j 26 Co 4f 2.41 .
8 Co 8j 27 Co 4h 4.05 .
8 Co 8j 28 Co 4h 4.88 .
8 Co 8j 29 Co 4h 2.49 .
8 Co 8j 30 Co 4h 3.92 .
8 Co 8j 31 Co 4i 2.67 .
8 Co 8j 32 Co 4i 5.92 .
8 Co 8j 33 Co 4i 2.62 .
8 Co 8j 34 Co 4i 4.04 .
8 Co 8j 35 Zr 4i 4.66 .
8 Co 8j 36 Zr 4i 2.88 .
8 Co 8j 37 Zr 4i 2.91 .
8 Co 8j 38 Zr 4i 4.71 .
9 Co 8j 10 Co 8j 2.27 .
9 Co 8j 11 Co 8j 4.04 .
9 Co 8j 12 Co 8j 5.11 .
9 Co 8j 13 Co 8j 3.84 .
9 Co 8j 14 Co 8j 2.37 .
9 Co 8j 15 Co 8j 3.89 .
9 Co 8j 16 Co 8j 4.92 .
9 Co 8j 17 Co 8j 4.00 .
9 Co 8j 18 Co 8j 2.56 .
9 Co 8j 19 Co 4i 2.42 .
9 Co 8j 20 Co 4i 3.82 .
9 Co 8j 21 Co 4i 4.98 .
9 Co 8j 22 Co 4i 3.43 .
9 Co 8j 23 Co 4f 3.82 .
9 Co 8j 24 Co 4f 4.44 .
9 Co 8j 25 Co 4f 4.88 .
9 Co 8j 26 Co 4f 4.05 .
9 Co 8j 27 Co 4h 2.41 .
9 Co 8j 28 Co 4h 4.08 .
9 Co 8j 29 Co 4h 3.92 .
9 Co 8j 30 Co 4h 2.49 .
9 Co 8j 31 Co 4i 5.92 .
9 Co 8j 32 Co 4i 2.67 .
9 Co 8j 33 Co 4i 4.04 .
9 Co 8j 34 Co 4i 2.62 .
9 Co 8j 35 Zr 4i 2.88 .
9 Co 8j 36 Zr 4i 4.66 .
9 Co 8j 37 Zr 4i 4.71 .
9 Co 8j 38 Zr 4i 2.91 .
10 Co 8j 11 Co 8j 4.04 .
10 Co 8j 12 Co 8j 5.11 .
10 Co 8j 13 Co 8j 2.37 .
10 Co 8j 14 Co 8j 3.84 .
10 Co 8j 15 Co 8j 4.92 .
10 Co 8j 16 Co 8j 3.89 .
10 Co 8j 17 Co 8j 2.56 .
10 Co 8j 18 Co 8j 4.00 .
10 Co 8j 19 Co 4i 3.82 .
10 Co 8j 20 Co 4i 2.42 .
10 Co 8j 21 Co 4i 3.43 .
10 Co 8j 22 Co 4i 4.98 .
10 Co 8j 23 Co 4f 4.44 .
10 Co 8j 24 Co 4f 3.82 .
10 Co 8j 25 Co 4f 4.05 .
10 Co 8j 26 Co 4f 4.88 .
10 Co 8j 27 Co 4h 4.08 .
10 Co 8j 28 Co 4h 2.41 .
10 Co 8j 29 Co 4h 3.92 .
10 Co 8j 30 Co 4h 2.49 .
10 Co 8j 31 Co 4i 5.92 .
10 Co 8j 32 Co 4i 2.67 .
10 Co 8j 33 Co 4i 4.04 .
10 Co 8j 34 Co 4i 2.62 .
10 Co 8j 35 Zr 4i 2.88 .
10 Co 8j 36 Zr 4i 4.66 .
10 Co 8j 37 Zr 4i 4.71 .
10 Co 8j 38 Zr 4i 2.91 .
11 Co 8j 12 Co 8j 6.11 .
11 Co 8j 13 Co 8j 2.37 .
11 Co 8j 14 Co 8j 2.37 .
11 Co 8j 15 Co 8j 4.45 .
11 Co 8j 16 Co 8j 4.45 .
11 Co 8j 17 Co 8j 4.11 .
11 Co 8j 18 Co 8j 4.11 .
11 Co 8j 19 Co 4i 4.04 .
11 Co 8j 20 Co 4i 4.04 .
11 Co 8j 21 Co 4i 2.49 .
11 Co 8j 22 Co 4i 2.49 .
11 Co 8j 23 Co 4f 3.92 .
11 Co 8j 24 Co 4f 3.92 .
11 Co 8j 25 Co 4f 4.02 .
11 Co 8j 26 Co 4f 4.02 .
11 Co 8j 27 Co 4h 2.45 .
11 Co 8j 28 Co 4h 2.45 .
11 Co 8j 29 Co 4h 3.65 .
11 Co 8j 30 Co 4h 4.74 .
11 Co 8j 31 Co 4i 4.11 .
11 Co 8j 32 Co 4i 4.06 .
11 Co 8j 33 Co 4i 2.63 .
11 Co 8j 34 Co 4i 5.01 .
11 Co 8j 35 Zr 4i 3.01 .
11 Co 8j 36 Zr 4i 6.47 .
11 Co 8j 37 Zr 4i 2.86 .
11 Co 8j 38 Zr 4i 4.58 .
12 Co 8j 13 Co 8j 4.45 .
12 Co 8j 14 Co 8j 4.45 .
12 Co 8j 15 Co 8j 2.37 .
12 Co 8j 16 Co 8j 2.37 .
12 Co 8j 17 Co 8j 4.04 .
12 Co 8j 18 Co 8j 4.04 .
12 Co 8j 19 Co 4i 4.11 .
12 Co 8j 20 Co 4i 4.11 .
12 Co 8j 21 Co 4i 3.92 .
12 Co 8j 22 Co 4i 3.92 .
12 Co 8j 23 Co 4f 2.49 .
12 Co 8j 24 Co 4f 2.49 .
12 Co 8j 25 Co 4f 2.45 .
12 Co 8j 26 Co 4f 2.45 .
12 Co 8j 27 Co 4h 4.02 .
12 Co 8j 28 Co 4h 4.02 .
12 Co 8j 29 Co 4h 4.74 .
12 Co 8j 30 Co 4h 3.65 .
12 Co 8j 31 Co 4i 4.06 .
12 Co 8j 32 Co 4i 4.11 .
12 Co 8j 33 Co 4i 5.01 .
12 Co 8j 34 Co 4i 2.63 .
12 Co 8j 35 Zr 4i 6.47 .
12 Co 8j 36 Zr 4i 3.01 .
12 Co 8j 37 Zr 4i 4.58 .
12 Co 8j 38 Zr 4i 2.86 .
13 Co 8j 14 Co 8j 4.00 .
13 Co 8j 15 Co 8j 6.11 .
13 Co 8j 16 Co 8j 4.62 .
13 Co 8j 17 Co 8j 2.38 .
13 Co 8j 18 Co 8j 4.58 .
13 Co 8j 19 Co 4i 5.70 .
13 Co 8j 20 Co 4i 4.14 .
13 Co 8j 21 Co 4i 2.37 .
13 Co 8j 22 Co 4i 3.84 .
13 Co 8j 23 Co 4f 4.92 .
13 Co 8j 24 Co 4f 3.89 .
13 Co 8j 25 Co 4f 2.34 .
13 Co 8j 26 Co 4f 4.30 .
13 Co 8j 27 Co 4h 4.30 .
13 Co 8j 28 Co 4h 2.34 .
13 Co 8j 29 Co 4h 4.44 .
13 Co 8j 30 Co 4h 2.37 .
13 Co 8j 31 Co 4i 3.92 .
13 Co 8j 32 Co 4i 2.47 .
13 Co 8j 33 Co 4i 2.46 .
13 Co 8j 34 Co 4i 3.92 .
13 Co 8j 35 Zr 4i 3.10 .
13 Co 8j 36 Zr 4i 4.49 .
13 Co 8j 37 Zr 4i 4.48 .
13 Co 8j 38 Zr 4i 3.11 .
14 Co 8j 15 Co 8j 4.62 .
14 Co 8j 16 Co 8j 6.11 .
14 Co 8j 17 Co 8j 4.58 .
14 Co 8j 18 Co 8j 2.38 .
14 Co 8j 19 Co 4i 4.14 .
14 Co 8j 20 Co 4i 5.70 .
14 Co 8j 21 Co 4i 3.84 .
14 Co 8j 22 Co 4i 2.37 .
14 Co 8j 23 Co 4f 3.89 .
14 Co 8j 24 Co 4f 4.92 .
14 Co 8j 25 Co 4f 4.30 .
14 Co 8j 26 Co 4f 2.34 .
14 Co 8j 27 Co 4h 2.34 .
14 Co 8j 28 Co 4h 4.30 .
14 Co 8j 29 Co 4h 4.44 .
14 Co 8j 30 Co 4h 2.37 .
14 Co 8j 31 Co 4i 3.92 .
14 Co 8j 32 Co 4i 2.47 .
14 Co 8j 33 Co 4i 2.46 .
14 Co 8j 34 Co 4i 3.92 .
14 Co 8j 35 Zr 4i 3.10 .
14 Co 8j 36 Zr 4i 4.49 .
14 Co 8j 37 Zr 4i 4.48 .
14 Co 8j 38 Zr 4i 3.11 .
15 Co 8j 16 Co 8j 4.00 .
15 Co 8j 17 Co 8j 5.70 .
15 Co 8j 18 Co 8j 4.14 .
15 Co 8j 19 Co 4i 2.38 .
15 Co 8j 20 Co 4i 4.58 .
15 Co 8j 21 Co 4i 4.92 .
15 Co 8j 22 Co 4i 3.89 .
15 Co 8j 23 Co 4f 2.37 .
15 Co 8j 24 Co 4f 3.84 .
15 Co 8j 25 Co 4f 4.30 .
15 Co 8j 26 Co 4f 2.34 .
15 Co 8j 27 Co 4h 2.34 .
15 Co 8j 28 Co 4h 4.30 .
15 Co 8j 29 Co 4h 2.37 .
15 Co 8j 30 Co 4h 4.44 .
15 Co 8j 31 Co 4i 2.47 .
15 Co 8j 32 Co 4i 3.92 .
15 Co 8j 33 Co 4i 3.92 .
15 Co 8j 34 Co 4i 2.46 .
15 Co 8j 35 Zr 4i 4.49 .
15 Co 8j 36 Zr 4i 3.10 .
15 Co 8j 37 Zr 4i 3.11 .
15 Co 8j 38 Zr 4i 4.48 .
16 Co 8j 17 Co 8j 4.14 .
16 Co 8j 18 Co 8j 5.70 .
16 Co 8j 19 Co 4i 4.58 .
16 Co 8j 20 Co 4i 2.38 .
16 Co 8j 21 Co 4i 3.89 .
16 Co 8j 22 Co 4i 4.92 .
16 Co 8j 23 Co 4f 3.84 .
16 Co 8j 24 Co 4f 2.37 .
16 Co 8j 25 Co 4f 2.34 .
16 Co 8j 26 Co 4f 4.30 .
16 Co 8j 27 Co 4h 4.30 .
16 Co 8j 28 Co 4h 2.34 .
16 Co 8j 29 Co 4h 2.37 .
16 Co 8j 30 Co 4h 4.44 .
16 Co 8j 31 Co 4i 2.47 .
16 Co 8j 32 Co 4i 3.92 .
16 Co 8j 33 Co 4i 3.92 .
16 Co 8j 34 Co 4i 2.46 .
16 Co 8j 35 Zr 4i 4.49 .
16 Co 8j 36 Zr 4i 3.10 .
16 Co 8j 37 Zr 4i 3.11 .
16 Co 8j 38 Zr 4i 4.48 .
17 Co 8j 18 Co 8j 3.83 .
17 Co 8j 19 Co 4i 6.11 .
17 Co 8j 20 Co 4i 4.62 .
17 Co 8j 21 Co 4i 2.34 .
17 Co 8j 22 Co 4i 3.77 .
17 Co 8j 23 Co 4f 5.52 .
17 Co 8j 24 Co 4f 4.58 .
17 Co 8j 25 Co 4f 2.51 .
17 Co 8j 26 Co 4f 4.46 .
17 Co 8j 27 Co 4h 5.34 .
17 Co 8j 28 Co 4h 4.00 .
17 Co 8j 29 Co 4h 4.87 .
17 Co 8j 30 Co 4h 2.39 .
17 Co 8j 31 Co 4i 4.04 .
17 Co 8j 32 Co 4i 4.19 .
17 Co 8j 33 Co 4i 2.45 .
17 Co 8j 34 Co 4i 5.09 .
17 Co 8j 35 Zr 4i 2.95 .
17 Co 8j 36 Zr 4i 3.17 .
17 Co 8j 37 Zr 4i 4.67 .
17 Co 8j 38 Zr 4i 2.89 .
18 Co 8j 19 Co 4i 4.62 .
18 Co 8j 20 Co 4i 6.11 .
18 Co 8j 21 Co 4i 3.77 .
18 Co 8j 22 Co 4i 2.34 .
18 Co 8j 23 Co 4f 4.58 .
18 Co 8j 24 Co 4f 5.52 .
18 Co 8j 25 Co 4f 4.46 .
18 Co 8j 26 Co 4f 2.51 .
18 Co 8j 27 Co 4h 4.00 .
18 Co 8j 28 Co 4h 5.34 .
18 Co 8j 29 Co 4h 4.87 .
18 Co 8j 30 Co 4h 2.39 .
18 Co 8j 31 Co 4i 4.04 .
18 Co 8j 32 Co 4i 4.19 .
18 Co 8j 33 Co 4i 2.45 .
18 Co 8j 34 Co 4i 5.09 .
18 Co 8j 35 Zr 4i 2.95 .
18 Co 8j 36 Zr 4i 3.17 .
18 Co 8j 37 Zr 4i 4.67 .
18 Co 8j 38 Zr 4i 2.89 .
19 Co 4i 20 Co 4i 3.83 .
19 Co 4i 21 Co 4i 5.52 .
19 Co 4i 22 Co 4i 4.58 .
19 Co 4i 23 Co 4f 2.34 .
19 Co 4i 24 Co 4f 3.77 .
19 Co 4i 25 Co 4f 5.34 .
19 Co 4i 26 Co 4f 4.00 .
19 Co 4i 27 Co 4h 2.51 .
19 Co 4i 28 Co 4h 4.46 .
19 Co 4i 29 Co 4h 2.39 .
19 Co 4i 30 Co 4h 4.87 .
19 Co 4i 31 Co 4i 4.19 .
19 Co 4i 32 Co 4i 4.04 .
19 Co 4i 33 Co 4i 5.09 .
19 Co 4i 34 Co 4i 2.45 .
19 Co 4i 35 Zr 4i 3.17 .
19 Co 4i 36 Zr 4i 2.95 .
19 Co 4i 37 Zr 4i 2.89 .
19 Co 4i 38 Zr 4i 4.67 .
20 Co 4i 21 Co 4i 4.58 .
20 Co 4i 22 Co 4i 5.52 .
20 Co 4i 23 Co 4f 3.77 .
20 Co 4i 24 Co 4f 2.34 .
20 Co 4i 25 Co 4f 4.00 .
20 Co 4i 26 Co 4f 5.34 .
20 Co 4i 27 Co 4h 4.46 .
20 Co 4i 28 Co 4h 2.51 .
20 Co 4i 29 Co 4h 2.39 .
20 Co 4i 30 Co 4h 4.87 .
20 Co 4i 31 Co 4i 4.19 .
20 Co 4i 32 Co 4i 4.04 .
20 Co 4i 33 Co 4i 5.09 .
20 Co 4i 34 Co 4i 2.45 .
20 Co 4i 35 Zr 4i 3.17 .
20 Co 4i 36 Zr 4i 2.95 .
20 Co 4i 37 Zr 4i 2.89 .
20 Co 4i 38 Zr 4i 4.67 .
21 Co 4i 22 Co 4i 2.28 .
21 Co 4i 23 Co 4f 6.11 .
21 Co 4i 24 Co 4f 4.93 .
21 Co 4i 25 Co 4f 2.41 .
21 Co 4i 26 Co 4f 4.08 .
21 Co 4i 27 Co 4h 4.88 .
21 Co 4i 28 Co 4h 4.05 .
21 Co 4i 29 Co 4h 5.11 .
21 Co 4i 30 Co 4h 4.04 .
21 Co 4i 31 Co 4i 2.61 .
21 Co 4i 32 Co 4i 4.04 .
21 Co 4i 33 Co 4i 2.67 .
21 Co 4i 34 Co 4i 5.93 .
21 Co 4i 35 Zr 4i 2.91 .
21 Co 4i 36 Zr 4i 4.71 .
21 Co 4i 37 Zr 4i 4.66 .
21 Co 4i 38 Zr 4i 2.88 .
22 Co 4i 23 Co 4f 4.93 .
22 Co 4i 24 Co 4f 6.11 .
22 Co 4i 25 Co 4f 4.08 .
22 Co 4i 26 Co 4f 2.41 .
22 Co 4i 27 Co 4h 4.05 .
22 Co 4i 28 Co 4h 4.88 .
22 Co 4i 29 Co 4h 5.11 .
22 Co 4i 30 Co 4h 4.04 .
22 Co 4i 31 Co 4i 2.61 .
22 Co 4i 32 Co 4i 4.04 .
22 Co 4i 33 Co 4i 2.67 .
22 Co 4i 34 Co 4i 5.93 .
22 Co 4i 35 Zr 4i 2.91 .
22 Co 4i 36 Zr 4i 4.71 .
22 Co 4i 37 Zr 4i 4.66 .
22 Co 4i 38 Zr 4i 2.88 .
23 Co 4f 24 Co 4f 2.28 .
23 Co 4f 25 Co 4f 4.88 .
23 Co 4f 26 Co 4f 4.05 .
23 Co 4f 27 Co 4h 2.41 .
23 Co 4f 28 Co 4h 4.08 .
23 Co 4f 29 Co 4h 4.04 .
23 Co 4f 30 Co 4h 5.11 .
23 Co 4f 31 Co 4i 4.04 .
23 Co 4f 32 Co 4i 2.61 .
23 Co 4f 33 Co 4i 5.93 .
23 Co 4f 34 Co 4i 2.67 .
23 Co 4f 35 Zr 4i 4.71 .
23 Co 4f 36 Zr 4i 2.91 .
23 Co 4f 37 Zr 4i 2.88 .
23 Co 4f 38 Zr 4i 4.66 .
24 Co 4f 25 Co 4f 4.05 .
24 Co 4f 26 Co 4f 4.88 .
24 Co 4f 27 Co 4h 4.08 .
24 Co 4f 28 Co 4h 2.41 .
24 Co 4f 29 Co 4h 4.04 .
24 Co 4f 30 Co 4h 5.11 .
24 Co 4f 31 Co 4i 4.04 .
24 Co 4f 32 Co 4i 2.61 .
24 Co 4f 33 Co 4i 5.93 .
24 Co 4f 34 Co 4i 2.67 .
24 Co 4f 35 Zr 4i 4.71 .
24 Co 4f 36 Zr 4i 2.91 .
24 Co 4f 37 Zr 4i 2.88 .
24 Co 4f 38 Zr 4i 4.66 .
25 Co 4f 26 Co 4f 3.26 .
25 Co 4f 27 Co 4h 6.11 .
25 Co 4f 28 Co 4h 4.68 .
25 Co 4f 29 Co 4h 4.03 .
25 Co 4f 30 Co 4h 2.45 .
25 Co 4f 31 Co 4i 2.65 .
25 Co 4f 32 Co 4i 4.01 .
25 Co 4f 33 Co 4i 2.65 .
25 Co 4f 34 Co 4i 4.01 .
25 Co 4f 35 Zr 4i 4.69 .
25 Co 4f 36 Zr 4i 2.86 .
25 Co 4f 37 Zr 4i 4.70 .
25 Co 4f 38 Zr 4i 2.86 .
26 Co 4f 27 Co 4h 4.68 .
26 Co 4f 28 Co 4h 6.11 .
26 Co 4f 29 Co 4h 4.03 .
26 Co 4f 30 Co 4h 2.45 .
26 Co 4f 31 Co 4i 2.65 .
26 Co 4f 32 Co 4i 4.01 .
26 Co 4f 33 Co 4i 2.65 .
26 Co 4f 34 Co 4i 4.01 .
26 Co 4f 35 Zr 4i 4.69 .
26 Co 4f 36 Zr 4i 2.86 .
26 Co 4f 37 Zr 4i 4.70 .
26 Co 4f 38 Zr 4i 2.86 .
27 Co 4h 28 Co 4h 3.26 .
27 Co 4h 29 Co 4h 2.45 .
27 Co 4h 30 Co 4h 4.03 .
27 Co 4h 31 Co 4i 4.01 .
27 Co 4h 32 Co 4i 2.65 .
27 Co 4h 33 Co 4i 4.01 .
27 Co 4h 34 Co 4i 2.65 .
27 Co 4h 35 Zr 4i 2.86 .
27 Co 4h 36 Zr 4i 4.69 .
27 Co 4h 37 Zr 4i 2.86 .
27 Co 4h 38 Zr 4i 4.70 .
28 Co 4h 29 Co 4h 2.45 .
28 Co 4h 30 Co 4h 4.03 .
28 Co 4h 31 Co 4i 4.01 .
28 Co 4h 32 Co 4i 2.65 .
28 Co 4h 33 Co 4i 4.01 .
28 Co 4h 34 Co 4i 2.65 .
28 Co 4h 35 Zr 4i 2.86 .
28 Co 4h 36 Zr 4i 4.69 .
28 Co 4h 37 Zr 4i 2.86 .
28 Co 4h 38 Zr 4i 4.70 .
29 Co 4h 30 Co 4h 6.11 .
29 Co 4h 31 Co 4i 2.64 .
29 Co 4h 32 Co 4i 5.01 .
29 Co 4h 33 Co 4i 4.12 .
29 Co 4h 34 Co 4i 4.06 .
29 Co 4h 35 Zr 4i 2.87 .
29 Co 4h 36 Zr 4i 4.58 .
29 Co 4h 37 Zr 4i 3.01 .
29 Co 4h 38 Zr 4i 6.47 .
30 Co 4h 31 Co 4i 5.01 .
30 Co 4h 32 Co 4i 2.64 .
30 Co 4h 33 Co 4i 4.06 .
30 Co 4h 34 Co 4i 4.12 .
30 Co 4h 35 Zr 4i 4.58 .
30 Co 4h 36 Zr 4i 2.87 .
30 Co 4h 37 Zr 4i 6.47 .
30 Co 4h 38 Zr 4i 3.01 .
31 Co 4i 32 Co 4i 6.11 .
31 Co 4i 33 Co 4i 2.36 .
31 Co 4i 34 Co 4i 4.93 .
31 Co 4i 35 Zr 4i 4.92 .
31 Co 4i 36 Zr 4i 4.82 .
31 Co 4i 37 Zr 4i 2.87 .
31 Co 4i 38 Zr 4i 4.76 .
32 Co 4i 33 Co 4i 4.93 .
32 Co 4i 34 Co 4i 2.36 .
32 Co 4i 35 Zr 4i 4.82 .
32 Co 4i 36 Zr 4i 4.92 .
32 Co 4i 37 Zr 4i 4.76 .
32 Co 4i 38 Zr 4i 2.87 .
33 Co 4i 34 Co 4i 6.11 .
33 Co 4i 35 Zr 4i 2.86 .
33 Co 4i 36 Zr 4i 4.77 .
33 Co 4i 37 Zr 4i 4.93 .
33 Co 4i 38 Zr 4i 4.82 .
34 Co 4i 35 Zr 4i 4.77 .
34 Co 4i 36 Zr 4i 2.86 .
34 Co 4i 37 Zr 4i 4.82 .
34 Co 4i 38 Zr 4i 4.93 .
35 Zr 4i 36 Zr 4i 6.11 .
35 Zr 4i 37 Zr 4i 3.69 .
35 Zr 4i 38 Zr 4i 4.67 .
36 Zr 4i 37 Zr 4i 4.67 .
36 Zr 4i 38 Zr 4i 3.69 .
37 Zr 4i 38 Zr 4i 6.11 .
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: