Material:

ZrCo5

ID:

MMD-167

Explore database:

Compounds with the same formula: ZrCo5 (5 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

ZrCo5

The number of formula units per unit cell

6

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

4.7110

b (Å)

4.7110

c (Å)

23.8590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

458.574

Density (g/cm3)

8.384

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-135.4 meV/atom

Formation energy above hull

55.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo5

5 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

37.86 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

0.96 T (= 763.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.07 MJ/m3 (= 0.22 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 3a 0.000000 0.000000 0.006070 -0.28 . .
2 Zr 3a 0.000000 0.000000 0.855450 -0.29 . .
3 Zr 3a 0.333333 0.666667 0.672737 -0.28 . .
4 Zr 3a 0.666667 0.333333 0.339403 -0.28 . .
5 Zr 3a 0.333333 0.666667 0.522117 -0.29 . .
6 Zr 3a 0.666667 0.333333 0.188783 -0.29 . .
7 Co 3a 0.000000 0.000000 0.666670 1.22 . .
8 Co 3a 0.500320 0.499680 0.084260 1.50 . .
9 Co 3a 0.000000 0.000000 0.499980 1.28 . .
10 Co 9b 0.166380 0.833620 0.252450 1.33 . .
11 Co 9b 0.000000 0.000000 0.333920 1.36 . .
12 Co 9b 0.000000 0.000000 0.127270 1.80 . .
13 Co 9b 0.333333 0.666667 0.333337 1.22 . .
14 Co 9b 0.666667 0.333333 0.000003 1.22 . .
15 Co 9b 0.500320 0.000640 0.084260 1.50 . .
16 Co 9b 0.999360 0.499680 0.084260 1.50 . .
17 Co 9b 0.833653 0.166347 0.750927 1.50 . .
18 Co 9b 0.833653 0.667307 0.750927 1.50 . .
19 Co 3a 0.332693 0.166347 0.750927 1.50 . .
20 Co 3a 0.166987 0.833013 0.417593 1.50 . .
21 Co 3a 0.166987 0.333973 0.417593 1.50 . .
22 Co 9b 0.666027 0.833013 0.417593 1.50 . .
23 Co 9b 0.333333 0.666667 0.166647 1.28 . .
24 Co 9b 0.666667 0.333333 0.833313 1.28 . .
25 Co 9b 0.166380 0.332760 0.252450 1.33 . .
26 Co 9b 0.667240 0.833620 0.252450 1.33 . .
27 Co 9b 0.499713 0.500287 0.919117 1.33 . .
28 Co 9b 0.499713 0.999427 0.919117 1.33 . .
29 Co 9b 0.000573 0.500287 0.919117 1.33 . .
30 Co 9b 0.833047 0.166953 0.585783 1.33 . .
31 Co 3a 0.833047 0.666093 0.585783 1.33 . .
32 Co 3a 0.333907 0.166953 0.585783 1.33 . .
33 Co 3a 0.333333 0.666667 0.000587 1.36 . .
34 Co 3a 0.666667 0.333333 0.667253 1.36 . .
35 Co 3a 0.333333 0.666667 0.793937 1.80 . .
36 Co 3a 0.666667 0.333333 0.460603 1.80 . .
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 Zr 3a 2 Zr 3a 3.59 .
1 Zr 3a 3 Zr 3a 8.41 .
1 Zr 3a 4 Zr 3a 8.41 .
1 Zr 3a 5 Zr 3a 11.86 .
1 Zr 3a 6 Zr 3a 5.14 .
1 Zr 3a 7 Co 3a 8.10 .
1 Zr 3a 8 Co 3a 3.00 .
1 Zr 3a 9 Co 3a 11.78 .
1 Zr 3a 10 Co 9b 6.03 .
1 Zr 3a 11 Co 9b 7.82 .
1 Zr 3a 12 Co 9b 2.89 .
1 Zr 3a 13 Co 9b 8.27 .
1 Zr 3a 14 Co 9b 2.72 .
1 Zr 3a 15 Co 9b 3.00 .
1 Zr 3a 16 Co 9b 3.00 .
1 Zr 3a 17 Co 9b 6.24 .
1 Zr 3a 18 Co 9b 6.24 .
1 Zr 3a 19 Co 3a 6.24 .
1 Zr 3a 20 Co 3a 9.91 .
1 Zr 3a 21 Co 3a 9.91 .
1 Zr 3a 22 Co 9b 9.91 .
1 Zr 3a 23 Co 9b 4.70 .
1 Zr 3a 24 Co 9b 4.94 .
1 Zr 3a 25 Co 9b 6.03 .
1 Zr 3a 26 Co 9b 6.03 .
1 Zr 3a 27 Co 9b 3.14 .
1 Zr 3a 28 Co 9b 3.14 .
1 Zr 3a 29 Co 9b 3.14 .
1 Zr 3a 30 Co 9b 10.12 .
1 Zr 3a 31 Co 3a 10.12 .
1 Zr 3a 32 Co 3a 10.12 .
1 Zr 3a 33 Co 3a 2.72 .
1 Zr 3a 34 Co 3a 8.53 .
1 Zr 3a 35 Co 3a 5.75 .
1 Zr 3a 36 Co 3a 11.18 .
2 Zr 3a 3 Zr 3a 5.14 .
2 Zr 3a 4 Zr 3a 11.86 .
2 Zr 3a 5 Zr 3a 8.41 .
2 Zr 3a 6 Zr 3a 8.41 .
2 Zr 3a 7 Co 3a 4.50 .
2 Zr 3a 8 Co 3a 5.95 .
2 Zr 3a 9 Co 3a 8.48 .
2 Zr 3a 10 Co 9b 9.57 .
2 Zr 3a 11 Co 9b 11.42 .
2 Zr 3a 12 Co 9b 6.49 .
2 Zr 3a 13 Co 9b 11.72 .
2 Zr 3a 14 Co 9b 4.39 .
2 Zr 3a 15 Co 9b 5.95 .
2 Zr 3a 16 Co 9b 5.95 .
2 Zr 3a 17 Co 9b 2.84 .
2 Zr 3a 18 Co 9b 2.84 .
2 Zr 3a 19 Co 3a 2.84 .
2 Zr 3a 20 Co 3a 10.54 .
2 Zr 3a 21 Co 3a 10.54 .
2 Zr 3a 22 Co 9b 10.54 .
2 Zr 3a 23 Co 9b 7.91 .
2 Zr 3a 24 Co 9b 2.77 .
2 Zr 3a 25 Co 9b 9.57 .
2 Zr 3a 26 Co 9b 9.57 .
2 Zr 3a 27 Co 9b 2.80 .
2 Zr 3a 28 Co 9b 2.80 .
2 Zr 3a 29 Co 9b 2.80 .
2 Zr 3a 30 Co 9b 6.58 .
2 Zr 3a 31 Co 3a 6.58 .
2 Zr 3a 32 Co 3a 6.58 .
2 Zr 3a 33 Co 3a 4.40 .
2 Zr 3a 34 Co 3a 5.25 .
2 Zr 3a 35 Co 3a 3.09 .
2 Zr 3a 36 Co 3a 9.81 .
3 Zr 3a 4 Zr 3a 8.41 .
3 Zr 3a 5 Zr 3a 3.59 .
3 Zr 3a 6 Zr 3a 11.86 .
3 Zr 3a 7 Co 3a 2.72 .
3 Zr 3a 8 Co 3a 9.91 .
3 Zr 3a 9 Co 3a 4.94 .
3 Zr 3a 10 Co 9b 10.12 .
3 Zr 3a 11 Co 9b 8.53 .
3 Zr 3a 12 Co 9b 11.18 .
3 Zr 3a 13 Co 9b 8.10 .
3 Zr 3a 14 Co 9b 8.27 .
3 Zr 3a 15 Co 9b 9.91 .
3 Zr 3a 16 Co 9b 9.91 .
3 Zr 3a 17 Co 9b 3.00 .
3 Zr 3a 18 Co 9b 3.00 .
3 Zr 3a 19 Co 3a 3.00 .
3 Zr 3a 20 Co 3a 6.24 .
3 Zr 3a 21 Co 3a 6.24 .
3 Zr 3a 22 Co 9b 6.24 .
3 Zr 3a 23 Co 9b 11.78 .
3 Zr 3a 24 Co 9b 4.70 .
3 Zr 3a 25 Co 9b 10.12 .
3 Zr 3a 26 Co 9b 10.12 .
3 Zr 3a 27 Co 9b 6.03 .
3 Zr 3a 28 Co 9b 6.03 .
3 Zr 3a 29 Co 9b 6.03 .
3 Zr 3a 30 Co 9b 3.14 .
3 Zr 3a 31 Co 3a 3.14 .
3 Zr 3a 32 Co 3a 3.14 .
3 Zr 3a 33 Co 3a 7.82 .
3 Zr 3a 34 Co 3a 2.72 .
3 Zr 3a 35 Co 3a 2.89 .
3 Zr 3a 36 Co 3a 5.75 .
4 Zr 3a 5 Zr 3a 5.14 .
4 Zr 3a 6 Zr 3a 3.59 .
4 Zr 3a 7 Co 3a 8.27 .
4 Zr 3a 8 Co 3a 6.24 .
4 Zr 3a 9 Co 3a 4.70 .
4 Zr 3a 10 Co 9b 3.14 .
4 Zr 3a 11 Co 9b 2.72 .
4 Zr 3a 12 Co 9b 5.75 .
4 Zr 3a 13 Co 9b 2.72 .
4 Zr 3a 14 Co 9b 8.10 .
4 Zr 3a 15 Co 9b 6.24 .
4 Zr 3a 16 Co 9b 6.24 .
4 Zr 3a 17 Co 9b 9.91 .
4 Zr 3a 18 Co 9b 9.91 .
4 Zr 3a 19 Co 3a 9.91 .
4 Zr 3a 20 Co 3a 3.00 .
4 Zr 3a 21 Co 3a 3.00 .
4 Zr 3a 22 Co 9b 3.00 .
4 Zr 3a 23 Co 9b 4.94 .
4 Zr 3a 24 Co 9b 11.78 .
4 Zr 3a 25 Co 9b 3.14 .
4 Zr 3a 26 Co 9b 3.14 .
4 Zr 3a 27 Co 9b 10.12 .
4 Zr 3a 28 Co 9b 10.12 .
4 Zr 3a 29 Co 9b 10.12 .
4 Zr 3a 30 Co 9b 6.03 .
4 Zr 3a 31 Co 3a 6.03 .
4 Zr 3a 32 Co 3a 6.03 .
4 Zr 3a 33 Co 3a 8.53 .
4 Zr 3a 34 Co 3a 7.82 .
4 Zr 3a 35 Co 3a 11.18 .
4 Zr 3a 36 Co 3a 2.89 .
5 Zr 3a 6 Zr 3a 8.41 .
5 Zr 3a 7 Co 3a 4.39 .
5 Zr 3a 8 Co 3a 10.54 .
5 Zr 3a 9 Co 3a 2.77 .
5 Zr 3a 10 Co 9b 6.58 .
5 Zr 3a 11 Co 9b 5.25 .
5 Zr 3a 12 Co 9b 9.81 .
5 Zr 3a 13 Co 9b 4.50 .
5 Zr 3a 14 Co 9b 11.72 .
5 Zr 3a 15 Co 9b 10.54 .
5 Zr 3a 16 Co 9b 10.54 .
5 Zr 3a 17 Co 9b 5.95 .
5 Zr 3a 18 Co 9b 5.95 .
5 Zr 3a 19 Co 3a 5.95 .
5 Zr 3a 20 Co 3a 2.84 .
5 Zr 3a 21 Co 3a 2.84 .
5 Zr 3a 22 Co 9b 2.84 .
5 Zr 3a 23 Co 9b 8.48 .
5 Zr 3a 24 Co 9b 7.91 .
5 Zr 3a 25 Co 9b 6.58 .
5 Zr 3a 26 Co 9b 6.58 .
5 Zr 3a 27 Co 9b 9.57 .
5 Zr 3a 28 Co 9b 9.57 .
5 Zr 3a 29 Co 9b 9.57 .
5 Zr 3a 30 Co 9b 2.80 .
5 Zr 3a 31 Co 3a 2.80 .
5 Zr 3a 32 Co 3a 2.80 .
5 Zr 3a 33 Co 3a 11.42 .
5 Zr 3a 34 Co 3a 4.40 .
5 Zr 3a 35 Co 3a 6.49 .
5 Zr 3a 36 Co 3a 3.09 .
6 Zr 3a 7 Co 3a 11.72 .
6 Zr 3a 8 Co 3a 2.84 .
6 Zr 3a 9 Co 3a 7.91 .
6 Zr 3a 10 Co 9b 2.80 .
6 Zr 3a 11 Co 9b 4.40 .
6 Zr 3a 12 Co 9b 3.09 .
6 Zr 3a 13 Co 9b 4.39 .
6 Zr 3a 14 Co 9b 4.50 .
6 Zr 3a 15 Co 9b 2.84 .
6 Zr 3a 16 Co 9b 2.84 .
6 Zr 3a 17 Co 9b 10.54 .
6 Zr 3a 18 Co 9b 10.54 .
6 Zr 3a 19 Co 3a 10.54 .
6 Zr 3a 20 Co 3a 5.95 .
6 Zr 3a 21 Co 3a 5.95 .
6 Zr 3a 22 Co 9b 5.95 .
6 Zr 3a 23 Co 9b 2.77 .
6 Zr 3a 24 Co 9b 8.48 .
6 Zr 3a 25 Co 9b 2.80 .
6 Zr 3a 26 Co 9b 2.80 .
6 Zr 3a 27 Co 9b 6.58 .
6 Zr 3a 28 Co 9b 6.58 .
6 Zr 3a 29 Co 9b 6.58 .
6 Zr 3a 30 Co 9b 9.57 .
6 Zr 3a 31 Co 3a 9.57 .
6 Zr 3a 32 Co 3a 9.57 .
6 Zr 3a 33 Co 3a 5.25 .
6 Zr 3a 34 Co 3a 11.42 .
6 Zr 3a 35 Co 3a 9.81 .
6 Zr 3a 36 Co 3a 6.49 .
7 Co 3a 8 Co 3a 10.24 .
7 Co 3a 9 Co 3a 3.98 .
7 Co 3a 10 Co 9b 9.98 .
7 Co 3a 11 Co 9b 7.94 .
7 Co 3a 12 Co 9b 10.99 .
7 Co 3a 13 Co 9b 8.41 .
7 Co 3a 14 Co 9b 8.41 .
7 Co 3a 15 Co 9b 10.24 .
7 Co 3a 16 Co 9b 10.24 .
7 Co 3a 17 Co 9b 2.43 .
7 Co 3a 18 Co 9b 2.43 .
7 Co 3a 19 Co 3a 2.43 .
7 Co 3a 20 Co 3a 6.10 .
7 Co 3a 21 Co 3a 6.10 .
7 Co 3a 22 Co 9b 6.10 .
7 Co 3a 23 Co 9b 12.24 .
7 Co 3a 24 Co 9b 4.82 .
7 Co 3a 25 Co 9b 9.98 .
7 Co 3a 26 Co 9b 9.98 .
7 Co 3a 27 Co 9b 6.47 .
7 Co 3a 28 Co 9b 6.47 .
7 Co 3a 29 Co 9b 6.47 .
7 Co 3a 30 Co 9b 2.36 .
7 Co 3a 31 Co 3a 2.36 .
7 Co 3a 32 Co 3a 2.36 .
7 Co 3a 33 Co 3a 8.42 .
7 Co 3a 34 Co 3a 2.72 .
7 Co 3a 35 Co 3a 4.08 .
7 Co 3a 36 Co 3a 5.62 .
8 Co 3a 9 Co 3a 10.19 .
8 Co 3a 10 Co 9b 4.85 .
8 Co 3a 11 Co 9b 6.41 .
8 Co 3a 12 Co 9b 2.57 .
8 Co 3a 13 Co 9b 6.10 .
8 Co 3a 14 Co 9b 2.43 .
8 Co 3a 15 Co 9b 2.35 .
8 Co 3a 16 Co 9b 2.35 .
8 Co 3a 17 Co 9b 8.41 .
8 Co 3a 18 Co 9b 8.07 .
8 Co 3a 19 Co 3a 8.07 .
8 Co 3a 20 Co 3a 8.41 .
8 Co 3a 21 Co 3a 8.07 .
8 Co 3a 22 Co 9b 8.07 .
8 Co 3a 23 Co 9b 2.39 .
8 Co 3a 24 Co 9b 6.14 .
8 Co 3a 25 Co 9b 4.24 .
8 Co 3a 26 Co 9b 4.24 .
8 Co 3a 27 Co 9b 3.94 .
8 Co 3a 28 Co 9b 4.59 .
8 Co 3a 29 Co 9b 4.59 .
8 Co 3a 30 Co 9b 12.20 .
8 Co 3a 31 Co 3a 11.97 .
8 Co 3a 32 Co 3a 11.97 .
8 Co 3a 33 Co 3a 2.42 .
8 Co 3a 34 Co 3a 10.04 .
8 Co 3a 35 Co 3a 7.06 .
8 Co 3a 36 Co 3a 9.08 .
9 Co 3a 10 Co 9b 6.06 .
9 Co 3a 11 Co 9b 3.96 .
9 Co 3a 12 Co 9b 8.89 .
9 Co 3a 13 Co 9b 4.82 .
9 Co 3a 14 Co 9b 12.24 .
9 Co 3a 15 Co 9b 10.19 .
9 Co 3a 16 Co 9b 10.19 .
9 Co 3a 17 Co 9b 6.14 .
9 Co 3a 18 Co 9b 6.14 .
9 Co 3a 19 Co 3a 6.14 .
9 Co 3a 20 Co 3a 2.39 .
9 Co 3a 21 Co 3a 2.39 .
9 Co 3a 22 Co 9b 2.39 .
9 Co 3a 23 Co 9b 8.41 .
9 Co 3a 24 Co 9b 8.41 .
9 Co 3a 25 Co 9b 6.06 .
9 Co 3a 26 Co 9b 6.06 .
9 Co 3a 27 Co 9b 10.27 .
9 Co 3a 28 Co 9b 10.27 .
9 Co 3a 29 Co 9b 10.27 .
9 Co 3a 30 Co 9b 2.46 .
9 Co 3a 31 Co 3a 2.46 .
9 Co 3a 32 Co 3a 2.46 .
9 Co 3a 33 Co 3a 12.22 .
9 Co 3a 34 Co 3a 4.83 .
9 Co 3a 35 Co 3a 7.52 .
9 Co 3a 36 Co 3a 2.88 .
10 Co 9b 11 Co 9b 2.37 .
10 Co 9b 12 Co 9b 3.28 .
10 Co 9b 13 Co 9b 2.36 .
10 Co 9b 14 Co 9b 6.47 .
10 Co 9b 15 Co 9b 4.24 .
10 Co 9b 16 Co 9b 4.24 .
10 Co 9b 17 Co 9b 12.20 .
10 Co 9b 18 Co 9b 11.97 .
10 Co 9b 19 Co 3a 11.97 .
10 Co 9b 20 Co 3a 3.94 .
10 Co 9b 21 Co 3a 4.59 .
10 Co 9b 22 Co 9b 4.59 .
10 Co 9b 23 Co 9b 2.46 .
10 Co 9b 24 Co 9b 10.27 .
10 Co 9b 25 Co 9b 2.35 .
10 Co 9b 26 Co 9b 2.35 .
10 Co 9b 27 Co 9b 8.41 .
10 Co 9b 28 Co 9b 8.07 .
10 Co 9b 29 Co 9b 8.07 .
10 Co 9b 30 Co 9b 8.41 .
10 Co 9b 31 Co 3a 8.07 .
10 Co 9b 32 Co 3a 8.07 .
10 Co 9b 33 Co 3a 6.16 .
10 Co 9b 34 Co 3a 10.17 .
10 Co 9b 35 Co 3a 11.02 .
10 Co 9b 36 Co 3a 5.50 .
11 Co 9b 12 Co 9b 4.93 .
11 Co 9b 13 Co 9b 2.72 .
11 Co 9b 14 Co 9b 8.42 .
11 Co 9b 15 Co 9b 6.41 .
11 Co 9b 16 Co 9b 6.41 .
11 Co 9b 17 Co 9b 10.04 .
11 Co 9b 18 Co 9b 10.04 .
11 Co 9b 19 Co 3a 10.04 .
11 Co 9b 20 Co 3a 2.42 .
11 Co 9b 21 Co 3a 2.42 .
11 Co 9b 22 Co 9b 2.42 .
11 Co 9b 23 Co 9b 4.83 .
11 Co 9b 24 Co 9b 12.22 .
11 Co 9b 25 Co 9b 2.37 .
11 Co 9b 26 Co 9b 2.37 .
11 Co 9b 27 Co 9b 10.17 .
11 Co 9b 28 Co 9b 10.17 .
11 Co 9b 29 Co 9b 10.17 .
11 Co 9b 30 Co 9b 6.16 .
11 Co 9b 31 Co 3a 6.16 .
11 Co 9b 32 Co 3a 6.16 .
11 Co 9b 33 Co 3a 8.41 .
11 Co 9b 34 Co 3a 8.41 .
11 Co 9b 35 Co 3a 11.31 .
11 Co 9b 36 Co 3a 4.07 .
12 Co 9b 13 Co 9b 5.62 .
12 Co 9b 14 Co 9b 4.08 .
12 Co 9b 15 Co 9b 2.57 .
12 Co 9b 16 Co 9b 2.57 .
12 Co 9b 17 Co 9b 9.08 .
12 Co 9b 18 Co 9b 9.08 .
12 Co 9b 19 Co 3a 9.08 .
12 Co 9b 20 Co 3a 7.06 .
12 Co 9b 21 Co 3a 7.06 .
12 Co 9b 22 Co 9b 7.06 .
12 Co 9b 23 Co 9b 2.88 .
12 Co 9b 24 Co 9b 7.52 .
12 Co 9b 25 Co 9b 3.28 .
12 Co 9b 26 Co 9b 3.28 .
12 Co 9b 27 Co 9b 5.50 .
12 Co 9b 28 Co 9b 5.50 .
12 Co 9b 29 Co 9b 5.50 .
12 Co 9b 30 Co 9b 11.02 .
12 Co 9b 31 Co 3a 11.02 .
12 Co 9b 32 Co 3a 11.02 .
12 Co 9b 33 Co 3a 4.07 .
12 Co 9b 34 Co 3a 11.31 .
12 Co 9b 35 Co 3a 8.41 .
12 Co 9b 36 Co 3a 8.41 .
13 Co 9b 14 Co 9b 8.41 .
13 Co 9b 15 Co 9b 6.10 .
13 Co 9b 16 Co 9b 6.10 .
13 Co 9b 17 Co 9b 10.24 .
13 Co 9b 18 Co 9b 10.24 .
13 Co 9b 19 Co 3a 10.24 .
13 Co 9b 20 Co 3a 2.43 .
13 Co 9b 21 Co 3a 2.43 .
13 Co 9b 22 Co 9b 2.43 .
13 Co 9b 23 Co 9b 3.98 .
13 Co 9b 24 Co 9b 12.24 .
13 Co 9b 25 Co 9b 2.36 .
13 Co 9b 26 Co 9b 2.36 .
13 Co 9b 27 Co 9b 9.98 .
13 Co 9b 28 Co 9b 9.98 .
13 Co 9b 29 Co 9b 9.98 .
13 Co 9b 30 Co 9b 6.47 .
13 Co 9b 31 Co 3a 6.47 .
13 Co 9b 32 Co 3a 6.47 .
13 Co 9b 33 Co 3a 7.94 .
13 Co 9b 34 Co 3a 8.42 .
13 Co 9b 35 Co 3a 10.99 .
13 Co 9b 36 Co 3a 4.08 .
14 Co 9b 15 Co 9b 2.43 .
14 Co 9b 16 Co 9b 2.43 .
14 Co 9b 17 Co 9b 6.10 .
14 Co 9b 18 Co 9b 6.10 .
14 Co 9b 19 Co 3a 6.10 .
14 Co 9b 20 Co 3a 10.24 .
14 Co 9b 21 Co 3a 10.24 .
14 Co 9b 22 Co 9b 10.24 .
14 Co 9b 23 Co 9b 4.82 .
14 Co 9b 24 Co 9b 3.98 .
14 Co 9b 25 Co 9b 6.47 .
14 Co 9b 26 Co 9b 6.47 .
14 Co 9b 27 Co 9b 2.36 .
14 Co 9b 28 Co 9b 2.36 .
14 Co 9b 29 Co 9b 2.36 .
14 Co 9b 30 Co 9b 9.98 .
14 Co 9b 31 Co 3a 9.98 .
14 Co 9b 32 Co 3a 9.98 .
14 Co 9b 33 Co 3a 2.72 .
14 Co 9b 34 Co 3a 7.94 .
14 Co 9b 35 Co 3a 5.62 .
14 Co 9b 36 Co 3a 10.99 .
15 Co 9b 16 Co 9b 2.35 .
15 Co 9b 17 Co 9b 8.07 .
15 Co 9b 18 Co 9b 8.41 .
15 Co 9b 19 Co 3a 8.07 .
15 Co 9b 20 Co 3a 8.07 .
15 Co 9b 21 Co 3a 8.41 .
15 Co 9b 22 Co 9b 8.07 .
15 Co 9b 23 Co 9b 2.39 .
15 Co 9b 24 Co 9b 6.14 .
15 Co 9b 25 Co 9b 4.85 .
15 Co 9b 26 Co 9b 4.24 .
15 Co 9b 27 Co 9b 4.59 .
15 Co 9b 28 Co 9b 3.94 .
15 Co 9b 29 Co 9b 4.59 .
15 Co 9b 30 Co 9b 11.97 .
15 Co 9b 31 Co 3a 12.20 .
15 Co 9b 32 Co 3a 11.97 .
15 Co 9b 33 Co 3a 2.42 .
15 Co 9b 34 Co 3a 10.04 .
15 Co 9b 35 Co 3a 7.06 .
15 Co 9b 36 Co 3a 9.08 .
16 Co 9b 17 Co 9b 8.07 .
16 Co 9b 18 Co 9b 8.07 .
16 Co 9b 19 Co 3a 8.41 .
16 Co 9b 20 Co 3a 8.07 .
16 Co 9b 21 Co 3a 8.07 .
16 Co 9b 22 Co 9b 8.41 .
16 Co 9b 23 Co 9b 2.39 .
16 Co 9b 24 Co 9b 6.14 .
16 Co 9b 25 Co 9b 4.24 .
16 Co 9b 26 Co 9b 4.85 .
16 Co 9b 27 Co 9b 4.59 .
16 Co 9b 28 Co 9b 4.59 .
16 Co 9b 29 Co 9b 3.94 .
16 Co 9b 30 Co 9b 11.97 .
16 Co 9b 31 Co 3a 11.97 .
16 Co 9b 32 Co 3a 12.20 .
16 Co 9b 33 Co 3a 2.42 .
16 Co 9b 34 Co 3a 10.04 .
16 Co 9b 35 Co 3a 7.06 .
16 Co 9b 36 Co 3a 9.08 .
17 Co 9b 18 Co 9b 2.35 .
17 Co 9b 19 Co 3a 2.35 .
17 Co 9b 20 Co 3a 8.41 .
17 Co 9b 21 Co 3a 8.07 .
17 Co 9b 22 Co 9b 8.07 .
17 Co 9b 23 Co 9b 10.19 .
17 Co 9b 24 Co 9b 2.39 .
17 Co 9b 25 Co 9b 11.97 .
17 Co 9b 26 Co 9b 11.97 .
17 Co 9b 27 Co 9b 4.85 .
17 Co 9b 28 Co 9b 4.24 .
17 Co 9b 29 Co 9b 4.24 .
17 Co 9b 30 Co 9b 3.94 .
17 Co 9b 31 Co 3a 4.59 .
17 Co 9b 32 Co 3a 4.59 .
17 Co 9b 33 Co 3a 6.41 .
17 Co 9b 34 Co 3a 2.42 .
17 Co 9b 35 Co 3a 2.57 .
17 Co 9b 36 Co 3a 7.06 .
18 Co 9b 19 Co 3a 2.35 .
18 Co 9b 20 Co 3a 8.07 .
18 Co 9b 21 Co 3a 8.41 .
18 Co 9b 22 Co 9b 8.07 .
18 Co 9b 23 Co 9b 10.19 .
18 Co 9b 24 Co 9b 2.39 .
18 Co 9b 25 Co 9b 12.20 .
18 Co 9b 26 Co 9b 11.97 .
18 Co 9b 27 Co 9b 4.24 .
18 Co 9b 28 Co 9b 4.85 .
18 Co 9b 29 Co 9b 4.24 .
18 Co 9b 30 Co 9b 4.59 .
18 Co 9b 31 Co 3a 3.94 .
18 Co 9b 32 Co 3a 4.59 .
18 Co 9b 33 Co 3a 6.41 .
18 Co 9b 34 Co 3a 2.42 .
18 Co 9b 35 Co 3a 2.57 .
18 Co 9b 36 Co 3a 7.06 .
19 Co 3a 20 Co 3a 8.07 .
19 Co 3a 21 Co 3a 8.07 .
19 Co 3a 22 Co 9b 8.41 .
19 Co 3a 23 Co 9b 10.19 .
19 Co 3a 24 Co 9b 2.39 .
19 Co 3a 25 Co 9b 11.97 .
19 Co 3a 26 Co 9b 12.20 .
19 Co 3a 27 Co 9b 4.24 .
19 Co 3a 28 Co 9b 4.24 .
19 Co 3a 29 Co 9b 4.85 .
19 Co 3a 30 Co 9b 4.59 .
19 Co 3a 31 Co 3a 4.59 .
19 Co 3a 32 Co 3a 3.94 .
19 Co 3a 33 Co 3a 6.41 .
19 Co 3a 34 Co 3a 2.42 .
19 Co 3a 35 Co 3a 2.57 .
19 Co 3a 36 Co 3a 7.06 .
20 Co 3a 21 Co 3a 2.35 .
20 Co 3a 22 Co 9b 2.35 .
20 Co 3a 23 Co 9b 6.14 .
20 Co 3a 24 Co 9b 10.19 .
20 Co 3a 25 Co 9b 4.59 .
20 Co 3a 26 Co 9b 4.59 .
20 Co 3a 27 Co 9b 12.20 .
20 Co 3a 28 Co 9b 11.97 .
20 Co 3a 29 Co 9b 11.97 .
20 Co 3a 30 Co 9b 4.85 .
20 Co 3a 31 Co 3a 4.24 .
20 Co 3a 32 Co 3a 4.24 .
20 Co 3a 33 Co 3a 10.04 .
20 Co 3a 34 Co 3a 6.41 .
20 Co 3a 35 Co 3a 9.08 .
20 Co 3a 36 Co 3a 2.57 .
21 Co 3a 22 Co 9b 2.35 .
21 Co 3a 23 Co 9b 6.14 .
21 Co 3a 24 Co 9b 10.19 .
21 Co 3a 25 Co 9b 3.94 .
21 Co 3a 26 Co 9b 4.59 .
21 Co 3a 27 Co 9b 11.97 .
21 Co 3a 28 Co 9b 12.20 .
21 Co 3a 29 Co 9b 11.97 .
21 Co 3a 30 Co 9b 4.24 .
21 Co 3a 31 Co 3a 4.85 .
21 Co 3a 32 Co 3a 4.24 .
21 Co 3a 33 Co 3a 10.04 .
21 Co 3a 34 Co 3a 6.41 .
21 Co 3a 35 Co 3a 9.08 .
21 Co 3a 36 Co 3a 2.57 .
22 Co 9b 23 Co 9b 6.14 .
22 Co 9b 24 Co 9b 10.19 .
22 Co 9b 25 Co 9b 4.59 .
22 Co 9b 26 Co 9b 3.94 .
22 Co 9b 27 Co 9b 11.97 .
22 Co 9b 28 Co 9b 11.97 .
22 Co 9b 29 Co 9b 12.20 .
22 Co 9b 30 Co 9b 4.24 .
22 Co 9b 31 Co 3a 4.24 .
22 Co 9b 32 Co 3a 4.85 .
22 Co 9b 33 Co 3a 10.04 .
22 Co 9b 34 Co 3a 6.41 .
22 Co 9b 35 Co 3a 9.08 .
22 Co 9b 36 Co 3a 2.57 .
23 Co 9b 24 Co 9b 8.41 .
23 Co 9b 25 Co 9b 2.46 .
23 Co 9b 26 Co 9b 2.46 .
23 Co 9b 27 Co 9b 6.06 .
23 Co 9b 28 Co 9b 6.06 .
23 Co 9b 29 Co 9b 6.06 .
23 Co 9b 30 Co 9b 10.27 .
23 Co 9b 31 Co 3a 10.27 .
23 Co 9b 32 Co 3a 10.27 .
23 Co 9b 33 Co 3a 3.96 .
23 Co 9b 34 Co 3a 12.22 .
23 Co 9b 35 Co 3a 8.89 .
23 Co 9b 36 Co 3a 7.52 .
24 Co 9b 25 Co 9b 10.27 .
24 Co 9b 26 Co 9b 10.27 .
24 Co 9b 27 Co 9b 2.46 .
24 Co 9b 28 Co 9b 2.46 .
24 Co 9b 29 Co 9b 2.46 .
24 Co 9b 30 Co 9b 6.06 .
24 Co 9b 31 Co 3a 6.06 .
24 Co 9b 32 Co 3a 6.06 .
24 Co 9b 33 Co 3a 4.83 .
24 Co 9b 34 Co 3a 3.96 .
24 Co 9b 35 Co 3a 2.88 .
24 Co 9b 36 Co 3a 8.89 .
25 Co 9b 26 Co 9b 2.35 .
25 Co 9b 27 Co 9b 8.07 .
25 Co 9b 28 Co 9b 8.41 .
25 Co 9b 29 Co 9b 8.07 .
25 Co 9b 30 Co 9b 8.07 .
25 Co 9b 31 Co 3a 8.41 .
25 Co 9b 32 Co 3a 8.07 .
25 Co 9b 33 Co 3a 6.16 .
25 Co 9b 34 Co 3a 10.17 .
25 Co 9b 35 Co 3a 11.02 .
25 Co 9b 36 Co 3a 5.50 .
26 Co 9b 27 Co 9b 8.07 .
26 Co 9b 28 Co 9b 8.07 .
26 Co 9b 29 Co 9b 8.41 .
26 Co 9b 30 Co 9b 8.07 .
26 Co 9b 31 Co 3a 8.07 .
26 Co 9b 32 Co 3a 8.41 .
26 Co 9b 33 Co 3a 6.16 .
26 Co 9b 34 Co 3a 10.17 .
26 Co 9b 35 Co 3a 11.02 .
26 Co 9b 36 Co 3a 5.50 .
27 Co 9b 28 Co 9b 2.35 .
27 Co 9b 29 Co 9b 2.35 .
27 Co 9b 30 Co 9b 8.41 .
27 Co 9b 31 Co 3a 8.07 .
27 Co 9b 32 Co 3a 8.07 .
27 Co 9b 33 Co 3a 2.37 .
27 Co 9b 34 Co 3a 6.16 .
27 Co 9b 35 Co 3a 3.28 .
27 Co 9b 36 Co 3a 11.02 .
28 Co 9b 29 Co 9b 2.35 .
28 Co 9b 30 Co 9b 8.07 .
28 Co 9b 31 Co 3a 8.41 .
28 Co 9b 32 Co 3a 8.07 .
28 Co 9b 33 Co 3a 2.37 .
28 Co 9b 34 Co 3a 6.16 .
28 Co 9b 35 Co 3a 3.28 .
28 Co 9b 36 Co 3a 11.02 .
29 Co 9b 30 Co 9b 8.07 .
29 Co 9b 31 Co 3a 8.07 .
29 Co 9b 32 Co 3a 8.41 .
29 Co 9b 33 Co 3a 2.37 .
29 Co 9b 34 Co 3a 6.16 .
29 Co 9b 35 Co 3a 3.28 .
29 Co 9b 36 Co 3a 11.02 .
30 Co 9b 31 Co 3a 2.35 .
30 Co 9b 32 Co 3a 2.35 .
30 Co 9b 33 Co 3a 10.17 .
30 Co 9b 34 Co 3a 2.37 .
30 Co 9b 35 Co 3a 5.50 .
30 Co 9b 36 Co 3a 3.28 .
31 Co 3a 32 Co 3a 2.35 .
31 Co 3a 33 Co 3a 10.17 .
31 Co 3a 34 Co 3a 2.37 .
31 Co 3a 35 Co 3a 5.50 .
31 Co 3a 36 Co 3a 3.28 .
32 Co 3a 33 Co 3a 10.17 .
32 Co 3a 34 Co 3a 2.37 .
32 Co 3a 35 Co 3a 5.50 .
32 Co 3a 36 Co 3a 3.28 .
33 Co 3a 34 Co 3a 8.41 .
33 Co 3a 35 Co 3a 4.93 .
33 Co 3a 36 Co 3a 11.31 .
34 Co 3a 35 Co 3a 4.07 .
34 Co 3a 36 Co 3a 4.93 .
35 Co 3a 36 Co 3a 8.41 .
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, 2) 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

Phys. Rev. Materials 2, 084410, (2018). DOI: 10.1103/PhysRevMaterials.2.084410
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