Material:

Co

ID:

MMD-848

Explore database:

Compounds with the same formula: Co (6 entries found)
Compounds with the same elements: Co (6 entries found)
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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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

Co

The number of formula units per unit cell

24

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.5280

b (Å)

6.5280

c (Å)

6.5280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

278.187

Density (g/cm3)

8.443

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

198.5 meV/atom

Formation energy above hull

198.5 meV/atom

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Co

6 entries found

Compounds with the same elements: Co

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

42.12 μB/cell

Averaged magnetic moment

1.75 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8a 0.250000 0.750000 0.750000 1.87 . .
2 Co 8a 0.000000 0.000000 0.000000 1.87 . .
3 Co 8a 0.375000 0.875000 0.125000 1.80 . .
4 Co 8a 0.375000 0.125000 0.875000 1.80 . .
5 Co 8a 0.125000 0.875000 0.375000 1.80 . .
6 Co 8a 0.125000 0.125000 0.625000 1.80 . .
7 Co 8a 0.250000 0.250000 0.250000 1.87 . .
8 Co 8a 0.000000 0.500000 0.500000 1.87 . .
9 Co 16d 0.375000 0.375000 0.625000 1.80 . .
10 Co 16d 0.375000 0.625000 0.375000 1.80 . .
11 Co 16d 0.125000 0.375000 0.875000 1.80 . .
12 Co 16d 0.125000 0.625000 0.125000 1.80 . .
13 Co 16d 0.750000 0.750000 0.250000 1.87 . .
14 Co 16d 0.500000 0.000000 0.500000 1.87 . .
15 Co 16d 0.875000 0.875000 0.625000 1.80 . .
16 Co 16d 0.875000 0.125000 0.375000 1.80 . .
17 Co 16d 0.625000 0.875000 0.875000 1.80 . .
18 Co 16d 0.625000 0.125000 0.125000 1.80 . .
19 Co 16d 0.750000 0.250000 0.750000 1.87 . .
20 Co 16d 0.500000 0.500000 0.000000 1.87 . .
21 Co 16d 0.875000 0.375000 0.125000 1.80 . .
22 Co 16d 0.875000 0.625000 0.875000 1.80 . .
23 Co 16d 0.625000 0.375000 0.375000 1.80 . .
24 Co 16d 0.625000 0.625000 0.625000 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 Co 8a 2 Co 8a 2.83 .
1 Co 8a 3 Co 8a 2.71 .
1 Co 8a 4 Co 8a 2.71 .
1 Co 8a 5 Co 8a 2.71 .
1 Co 8a 6 Co 8a 2.71 .
1 Co 8a 7 Co 8a 4.62 .
1 Co 8a 8 Co 8a 2.83 .
1 Co 8a 9 Co 16d 2.71 .
1 Co 8a 10 Co 16d 2.71 .
1 Co 8a 11 Co 16d 2.71 .
1 Co 8a 12 Co 16d 2.71 .
1 Co 8a 13 Co 16d 4.62 .
1 Co 8a 14 Co 16d 2.83 .
1 Co 8a 15 Co 16d 2.71 .
1 Co 8a 16 Co 16d 4.24 .
1 Co 8a 17 Co 16d 2.71 .
1 Co 8a 18 Co 16d 4.24 .
1 Co 8a 19 Co 16d 4.62 .
1 Co 8a 20 Co 16d 2.83 .
1 Co 8a 21 Co 16d 4.24 .
1 Co 8a 22 Co 16d 2.71 .
1 Co 8a 23 Co 16d 4.24 .
1 Co 8a 24 Co 16d 2.71 .
2 Co 8a 3 Co 8a 2.71 .
2 Co 8a 4 Co 8a 2.71 .
2 Co 8a 5 Co 8a 2.71 .
2 Co 8a 6 Co 8a 2.71 .
2 Co 8a 7 Co 8a 2.83 .
2 Co 8a 8 Co 8a 4.62 .
2 Co 8a 9 Co 16d 4.24 .
2 Co 8a 10 Co 16d 4.24 .
2 Co 8a 11 Co 16d 2.71 .
2 Co 8a 12 Co 16d 2.71 .
2 Co 8a 13 Co 16d 2.83 .
2 Co 8a 14 Co 16d 4.62 .
2 Co 8a 15 Co 16d 2.71 .
2 Co 8a 16 Co 16d 2.71 .
2 Co 8a 17 Co 16d 2.71 .
2 Co 8a 18 Co 16d 2.71 .
2 Co 8a 19 Co 16d 2.83 .
2 Co 8a 20 Co 16d 4.62 .
2 Co 8a 21 Co 16d 2.71 .
2 Co 8a 22 Co 16d 2.71 .
2 Co 8a 23 Co 16d 4.24 .
2 Co 8a 24 Co 16d 4.24 .
3 Co 8a 4 Co 8a 2.31 .
3 Co 8a 5 Co 8a 2.31 .
3 Co 8a 6 Co 8a 4.00 .
3 Co 8a 7 Co 8a 2.71 .
3 Co 8a 8 Co 8a 4.24 .
3 Co 8a 9 Co 16d 4.62 .
3 Co 8a 10 Co 16d 2.31 .
3 Co 8a 11 Co 16d 4.00 .
3 Co 8a 12 Co 16d 2.31 .
3 Co 8a 13 Co 16d 2.71 .
3 Co 8a 14 Co 16d 2.71 .
3 Co 8a 15 Co 16d 4.62 .
3 Co 8a 16 Co 16d 4.00 .
3 Co 8a 17 Co 16d 2.31 .
3 Co 8a 18 Co 16d 2.31 .
3 Co 8a 19 Co 16d 4.24 .
3 Co 8a 20 Co 16d 2.71 .
3 Co 8a 21 Co 16d 4.62 .
3 Co 8a 22 Co 16d 4.00 .
3 Co 8a 23 Co 16d 4.00 .
3 Co 8a 24 Co 16d 4.00 .
4 Co 8a 5 Co 8a 4.00 .
4 Co 8a 6 Co 8a 2.31 .
4 Co 8a 7 Co 8a 2.71 .
4 Co 8a 8 Co 8a 4.24 .
4 Co 8a 9 Co 16d 2.31 .
4 Co 8a 10 Co 16d 4.62 .
4 Co 8a 11 Co 16d 2.31 .
4 Co 8a 12 Co 16d 4.00 .
4 Co 8a 13 Co 16d 4.24 .
4 Co 8a 14 Co 16d 2.71 .
4 Co 8a 15 Co 16d 4.00 .
4 Co 8a 16 Co 16d 4.62 .
4 Co 8a 17 Co 16d 2.31 .
4 Co 8a 18 Co 16d 2.31 .
4 Co 8a 19 Co 16d 2.71 .
4 Co 8a 20 Co 16d 2.71 .
4 Co 8a 21 Co 16d 4.00 .
4 Co 8a 22 Co 16d 4.62 .
4 Co 8a 23 Co 16d 4.00 .
4 Co 8a 24 Co 16d 4.00 .
5 Co 8a 6 Co 8a 2.31 .
5 Co 8a 7 Co 8a 2.71 .
5 Co 8a 8 Co 8a 2.71 .
5 Co 8a 9 Co 16d 4.00 .
5 Co 8a 10 Co 16d 2.31 .
5 Co 8a 11 Co 16d 4.62 .
5 Co 8a 12 Co 16d 2.31 .
5 Co 8a 13 Co 16d 2.71 .
5 Co 8a 14 Co 16d 2.71 .
5 Co 8a 15 Co 16d 2.31 .
5 Co 8a 16 Co 16d 2.31 .
5 Co 8a 17 Co 16d 4.62 .
5 Co 8a 18 Co 16d 4.00 .
5 Co 8a 19 Co 16d 4.24 .
5 Co 8a 20 Co 16d 4.24 .
5 Co 8a 21 Co 16d 4.00 .
5 Co 8a 22 Co 16d 4.00 .
5 Co 8a 23 Co 16d 4.62 .
5 Co 8a 24 Co 16d 4.00 .
6 Co 8a 7 Co 8a 2.71 .
6 Co 8a 8 Co 8a 2.71 .
6 Co 8a 9 Co 16d 2.31 .
6 Co 8a 10 Co 16d 4.00 .
6 Co 8a 11 Co 16d 2.31 .
6 Co 8a 12 Co 16d 4.62 .
6 Co 8a 13 Co 16d 4.24 .
6 Co 8a 14 Co 16d 2.71 .
6 Co 8a 15 Co 16d 2.31 .
6 Co 8a 16 Co 16d 2.31 .
6 Co 8a 17 Co 16d 4.00 .
6 Co 8a 18 Co 16d 4.62 .
6 Co 8a 19 Co 16d 2.71 .
6 Co 8a 20 Co 16d 4.24 .
6 Co 8a 21 Co 16d 4.00 .
6 Co 8a 22 Co 16d 4.00 .
6 Co 8a 23 Co 16d 4.00 .
6 Co 8a 24 Co 16d 4.62 .
7 Co 8a 8 Co 8a 2.83 .
7 Co 8a 9 Co 16d 2.71 .
7 Co 8a 10 Co 16d 2.71 .
7 Co 8a 11 Co 16d 2.71 .
7 Co 8a 12 Co 16d 2.71 .
7 Co 8a 13 Co 16d 4.62 .
7 Co 8a 14 Co 16d 2.83 .
7 Co 8a 15 Co 16d 4.24 .
7 Co 8a 16 Co 16d 2.71 .
7 Co 8a 17 Co 16d 4.24 .
7 Co 8a 18 Co 16d 2.71 .
7 Co 8a 19 Co 16d 4.62 .
7 Co 8a 20 Co 16d 2.83 .
7 Co 8a 21 Co 16d 2.71 .
7 Co 8a 22 Co 16d 4.24 .
7 Co 8a 23 Co 16d 2.71 .
7 Co 8a 24 Co 16d 4.24 .
8 Co 8a 9 Co 16d 2.71 .
8 Co 8a 10 Co 16d 2.71 .
8 Co 8a 11 Co 16d 2.71 .
8 Co 8a 12 Co 16d 2.71 .
8 Co 8a 13 Co 16d 2.83 .
8 Co 8a 14 Co 16d 4.62 .
8 Co 8a 15 Co 16d 2.71 .
8 Co 8a 16 Co 16d 2.71 .
8 Co 8a 17 Co 16d 4.24 .
8 Co 8a 18 Co 16d 4.24 .
8 Co 8a 19 Co 16d 2.83 .
8 Co 8a 20 Co 16d 4.62 .
8 Co 8a 21 Co 16d 2.71 .
8 Co 8a 22 Co 16d 2.71 .
8 Co 8a 23 Co 16d 2.71 .
8 Co 8a 24 Co 16d 2.71 .
9 Co 16d 10 Co 16d 2.31 .
9 Co 16d 11 Co 16d 2.31 .
9 Co 16d 12 Co 16d 4.00 .
9 Co 16d 13 Co 16d 4.24 .
9 Co 16d 14 Co 16d 2.71 .
9 Co 16d 15 Co 16d 4.62 .
9 Co 16d 16 Co 16d 4.00 .
9 Co 16d 17 Co 16d 4.00 .
9 Co 16d 18 Co 16d 4.00 .
9 Co 16d 19 Co 16d 2.71 .
9 Co 16d 20 Co 16d 2.71 .
9 Co 16d 21 Co 16d 4.62 .
9 Co 16d 22 Co 16d 4.00 .
9 Co 16d 23 Co 16d 2.31 .
9 Co 16d 24 Co 16d 2.31 .
10 Co 16d 11 Co 16d 4.00 .
10 Co 16d 12 Co 16d 2.31 .
10 Co 16d 13 Co 16d 2.71 .
10 Co 16d 14 Co 16d 2.71 .
10 Co 16d 15 Co 16d 4.00 .
10 Co 16d 16 Co 16d 4.62 .
10 Co 16d 17 Co 16d 4.00 .
10 Co 16d 18 Co 16d 4.00 .
10 Co 16d 19 Co 16d 4.24 .
10 Co 16d 20 Co 16d 2.71 .
10 Co 16d 21 Co 16d 4.00 .
10 Co 16d 22 Co 16d 4.62 .
10 Co 16d 23 Co 16d 2.31 .
10 Co 16d 24 Co 16d 2.31 .
11 Co 16d 12 Co 16d 2.31 .
11 Co 16d 13 Co 16d 4.24 .
11 Co 16d 14 Co 16d 4.24 .
11 Co 16d 15 Co 16d 4.00 .
11 Co 16d 16 Co 16d 4.00 .
11 Co 16d 17 Co 16d 4.62 .
11 Co 16d 18 Co 16d 4.00 .
11 Co 16d 19 Co 16d 2.71 .
11 Co 16d 20 Co 16d 2.71 .
11 Co 16d 21 Co 16d 2.31 .
11 Co 16d 22 Co 16d 2.31 .
11 Co 16d 23 Co 16d 4.62 .
11 Co 16d 24 Co 16d 4.00 .
12 Co 16d 13 Co 16d 2.71 .
12 Co 16d 14 Co 16d 4.24 .
12 Co 16d 15 Co 16d 4.00 .
12 Co 16d 16 Co 16d 4.00 .
12 Co 16d 17 Co 16d 4.00 .
12 Co 16d 18 Co 16d 4.62 .
12 Co 16d 19 Co 16d 4.24 .
12 Co 16d 20 Co 16d 2.71 .
12 Co 16d 21 Co 16d 2.31 .
12 Co 16d 22 Co 16d 2.31 .
12 Co 16d 23 Co 16d 4.00 .
12 Co 16d 24 Co 16d 4.62 .
13 Co 16d 14 Co 16d 2.83 .
13 Co 16d 15 Co 16d 2.71 .
13 Co 16d 16 Co 16d 2.71 .
13 Co 16d 17 Co 16d 2.71 .
13 Co 16d 18 Co 16d 2.71 .
13 Co 16d 19 Co 16d 4.62 .
13 Co 16d 20 Co 16d 2.83 .
13 Co 16d 21 Co 16d 2.71 .
13 Co 16d 22 Co 16d 2.71 .
13 Co 16d 23 Co 16d 2.71 .
13 Co 16d 24 Co 16d 2.71 .
14 Co 16d 15 Co 16d 2.71 .
14 Co 16d 16 Co 16d 2.71 .
14 Co 16d 17 Co 16d 2.71 .
14 Co 16d 18 Co 16d 2.71 .
14 Co 16d 19 Co 16d 2.83 .
14 Co 16d 20 Co 16d 4.62 .
14 Co 16d 21 Co 16d 4.24 .
14 Co 16d 22 Co 16d 4.24 .
14 Co 16d 23 Co 16d 2.71 .
14 Co 16d 24 Co 16d 2.71 .
15 Co 16d 16 Co 16d 2.31 .
15 Co 16d 17 Co 16d 2.31 .
15 Co 16d 18 Co 16d 4.00 .
15 Co 16d 19 Co 16d 2.71 .
15 Co 16d 20 Co 16d 4.24 .
15 Co 16d 21 Co 16d 4.62 .
15 Co 16d 22 Co 16d 2.31 .
15 Co 16d 23 Co 16d 4.00 .
15 Co 16d 24 Co 16d 2.31 .
16 Co 16d 17 Co 16d 4.00 .
16 Co 16d 18 Co 16d 2.31 .
16 Co 16d 19 Co 16d 2.71 .
16 Co 16d 20 Co 16d 4.24 .
16 Co 16d 21 Co 16d 2.31 .
16 Co 16d 22 Co 16d 4.62 .
16 Co 16d 23 Co 16d 2.31 .
16 Co 16d 24 Co 16d 4.00 .
17 Co 16d 18 Co 16d 2.31 .
17 Co 16d 19 Co 16d 2.71 .
17 Co 16d 20 Co 16d 2.71 .
17 Co 16d 21 Co 16d 4.00 .
17 Co 16d 22 Co 16d 2.31 .
17 Co 16d 23 Co 16d 4.62 .
17 Co 16d 24 Co 16d 2.31 .
18 Co 16d 19 Co 16d 2.71 .
18 Co 16d 20 Co 16d 2.71 .
18 Co 16d 21 Co 16d 2.31 .
18 Co 16d 22 Co 16d 4.00 .
18 Co 16d 23 Co 16d 2.31 .
18 Co 16d 24 Co 16d 4.62 .
19 Co 16d 20 Co 16d 2.83 .
19 Co 16d 21 Co 16d 2.71 .
19 Co 16d 22 Co 16d 2.71 .
19 Co 16d 23 Co 16d 2.71 .
19 Co 16d 24 Co 16d 2.71 .
20 Co 16d 21 Co 16d 2.71 .
20 Co 16d 22 Co 16d 2.71 .
20 Co 16d 23 Co 16d 2.71 .
20 Co 16d 24 Co 16d 2.71 .
21 Co 16d 22 Co 16d 2.31 .
21 Co 16d 23 Co 16d 2.31 .
21 Co 16d 24 Co 16d 4.00 .
22 Co 16d 23 Co 16d 4.00 .
22 Co 16d 24 Co 16d 2.31 .
23 Co 16d 24 Co 16d 2.31 .
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) = (None, None, None) 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

Materials Project: mp-1072089
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