Material:

NbCo2

ID:

MMD-1431

Explore database:

Compounds with the same formula: NbCo2 (2 entries found)
Compounds with the same elements: Nb-Co (8 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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

NbCo2

The number of formula units per unit cell

8

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)

6.7427

b (Å)

6.7427

c (Å)

6.7427

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

306.553

Density (g/cm3)

9.134

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-168.5 meV/atom

Formation energy above hull

12.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbCo2

2 entries found

Compounds with the same elements: Nb-Co

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.97 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.15 T (= 119.4 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 Nb 8b 0.250000 0.750000 0.250000 -0.03 . .
2 Nb 8b 0.000000 0.000000 0.500000 -0.03 . .
3 Nb 8b 0.250000 0.250000 0.750000 -0.03 . .
4 Nb 8b 0.000000 0.500000 0.000000 -0.03 . .
5 Nb 8b 0.750000 0.750000 0.750000 -0.03 . .
6 Nb 8b 0.500000 0.000000 0.000000 -0.03 . .
7 Nb 8b 0.750000 0.250000 0.250000 -0.03 . .
8 Nb 8b 0.500000 0.500000 0.500000 -0.03 . .
9 Co 16c 0.875000 0.125000 0.875000 0.27 . .
10 Co 16c 0.375000 0.875000 0.625000 0.27 . .
11 Co 16c 0.125000 0.875000 0.875000 0.27 . .
12 Co 16c 0.625000 0.125000 0.625000 0.27 . .
13 Co 16c 0.875000 0.625000 0.375000 0.27 . .
14 Co 16c 0.375000 0.375000 0.125000 0.27 . .
15 Co 16c 0.125000 0.375000 0.375000 0.27 . .
16 Co 16c 0.625000 0.625000 0.125000 0.27 . .
17 Co 16c 0.375000 0.125000 0.375000 0.27 . .
18 Co 16c 0.875000 0.875000 0.125000 0.27 . .
19 Co 16c 0.625000 0.875000 0.375000 0.27 . .
20 Co 16c 0.125000 0.125000 0.125000 0.27 . .
21 Co 16c 0.375000 0.625000 0.875000 0.27 . .
22 Co 16c 0.875000 0.375000 0.625000 0.27 . .
23 Co 16c 0.625000 0.375000 0.875000 0.27 . .
24 Co 16c 0.125000 0.625000 0.625000 0.27 . .
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 Nb 8b 2 Nb 8b 2.92 .
1 Nb 8b 3 Nb 8b 4.77 .
1 Nb 8b 4 Nb 8b 2.92 .
1 Nb 8b 5 Nb 8b 4.77 .
1 Nb 8b 6 Nb 8b 2.92 .
1 Nb 8b 7 Nb 8b 4.77 .
1 Nb 8b 8 Nb 8b 2.92 .
1 Nb 8b 9 Co 16c 4.38 .
1 Nb 8b 10 Co 16c 2.80 .
1 Nb 8b 11 Co 16c 2.80 .
1 Nb 8b 12 Co 16c 4.38 .
1 Nb 8b 13 Co 16c 2.80 .
1 Nb 8b 14 Co 16c 2.80 .
1 Nb 8b 15 Co 16c 2.80 .
1 Nb 8b 16 Co 16c 2.80 .
1 Nb 8b 17 Co 16c 2.80 .
1 Nb 8b 18 Co 16c 2.80 .
1 Nb 8b 19 Co 16c 2.80 .
1 Nb 8b 20 Co 16c 2.80 .
1 Nb 8b 21 Co 16c 2.80 .
1 Nb 8b 22 Co 16c 4.38 .
1 Nb 8b 23 Co 16c 4.38 .
1 Nb 8b 24 Co 16c 2.80 .
2 Nb 8b 3 Nb 8b 2.92 .
2 Nb 8b 4 Nb 8b 4.77 .
2 Nb 8b 5 Nb 8b 2.92 .
2 Nb 8b 6 Nb 8b 4.77 .
2 Nb 8b 7 Nb 8b 2.92 .
2 Nb 8b 8 Nb 8b 4.77 .
2 Nb 8b 9 Co 16c 2.80 .
2 Nb 8b 10 Co 16c 2.80 .
2 Nb 8b 11 Co 16c 2.80 .
2 Nb 8b 12 Co 16c 2.80 .
2 Nb 8b 13 Co 16c 2.80 .
2 Nb 8b 14 Co 16c 4.38 .
2 Nb 8b 15 Co 16c 2.80 .
2 Nb 8b 16 Co 16c 4.38 .
2 Nb 8b 17 Co 16c 2.80 .
2 Nb 8b 18 Co 16c 2.80 .
2 Nb 8b 19 Co 16c 2.80 .
2 Nb 8b 20 Co 16c 2.80 .
2 Nb 8b 21 Co 16c 4.38 .
2 Nb 8b 22 Co 16c 2.80 .
2 Nb 8b 23 Co 16c 4.38 .
2 Nb 8b 24 Co 16c 2.80 .
3 Nb 8b 4 Nb 8b 2.92 .
3 Nb 8b 5 Nb 8b 4.77 .
3 Nb 8b 6 Nb 8b 2.92 .
3 Nb 8b 7 Nb 8b 4.77 .
3 Nb 8b 8 Nb 8b 2.92 .
3 Nb 8b 9 Co 16c 2.80 .
3 Nb 8b 10 Co 16c 2.80 .
3 Nb 8b 11 Co 16c 2.80 .
3 Nb 8b 12 Co 16c 2.80 .
3 Nb 8b 13 Co 16c 4.38 .
3 Nb 8b 14 Co 16c 2.80 .
3 Nb 8b 15 Co 16c 2.80 .
3 Nb 8b 16 Co 16c 4.38 .
3 Nb 8b 17 Co 16c 2.80 .
3 Nb 8b 18 Co 16c 4.38 .
3 Nb 8b 19 Co 16c 4.38 .
3 Nb 8b 20 Co 16c 2.80 .
3 Nb 8b 21 Co 16c 2.80 .
3 Nb 8b 22 Co 16c 2.80 .
3 Nb 8b 23 Co 16c 2.80 .
3 Nb 8b 24 Co 16c 2.80 .
4 Nb 8b 5 Nb 8b 2.92 .
4 Nb 8b 6 Nb 8b 4.77 .
4 Nb 8b 7 Nb 8b 2.92 .
4 Nb 8b 8 Nb 8b 4.77 .
4 Nb 8b 9 Co 16c 2.80 .
4 Nb 8b 10 Co 16c 4.38 .
4 Nb 8b 11 Co 16c 2.80 .
4 Nb 8b 12 Co 16c 4.38 .
4 Nb 8b 13 Co 16c 2.80 .
4 Nb 8b 14 Co 16c 2.80 .
4 Nb 8b 15 Co 16c 2.80 .
4 Nb 8b 16 Co 16c 2.80 .
4 Nb 8b 17 Co 16c 4.38 .
4 Nb 8b 18 Co 16c 2.80 .
4 Nb 8b 19 Co 16c 4.38 .
4 Nb 8b 20 Co 16c 2.80 .
4 Nb 8b 21 Co 16c 2.80 .
4 Nb 8b 22 Co 16c 2.80 .
4 Nb 8b 23 Co 16c 2.80 .
4 Nb 8b 24 Co 16c 2.80 .
5 Nb 8b 6 Nb 8b 2.92 .
5 Nb 8b 7 Nb 8b 4.77 .
5 Nb 8b 8 Nb 8b 2.92 .
5 Nb 8b 9 Co 16c 2.80 .
5 Nb 8b 10 Co 16c 2.80 .
5 Nb 8b 11 Co 16c 2.80 .
5 Nb 8b 12 Co 16c 2.80 .
5 Nb 8b 13 Co 16c 2.80 .
5 Nb 8b 14 Co 16c 4.38 .
5 Nb 8b 15 Co 16c 4.38 .
5 Nb 8b 16 Co 16c 2.80 .
5 Nb 8b 17 Co 16c 4.38 .
5 Nb 8b 18 Co 16c 2.80 .
5 Nb 8b 19 Co 16c 2.80 .
5 Nb 8b 20 Co 16c 4.38 .
5 Nb 8b 21 Co 16c 2.80 .
5 Nb 8b 22 Co 16c 2.80 .
5 Nb 8b 23 Co 16c 2.80 .
5 Nb 8b 24 Co 16c 2.80 .
6 Nb 8b 7 Nb 8b 2.92 .
6 Nb 8b 8 Nb 8b 4.77 .
6 Nb 8b 9 Co 16c 2.80 .
6 Nb 8b 10 Co 16c 2.80 .
6 Nb 8b 11 Co 16c 2.80 .
6 Nb 8b 12 Co 16c 2.80 .
6 Nb 8b 13 Co 16c 4.38 .
6 Nb 8b 14 Co 16c 2.80 .
6 Nb 8b 15 Co 16c 4.38 .
6 Nb 8b 16 Co 16c 2.80 .
6 Nb 8b 17 Co 16c 2.80 .
6 Nb 8b 18 Co 16c 2.80 .
6 Nb 8b 19 Co 16c 2.80 .
6 Nb 8b 20 Co 16c 2.80 .
6 Nb 8b 21 Co 16c 2.80 .
6 Nb 8b 22 Co 16c 4.38 .
6 Nb 8b 23 Co 16c 2.80 .
6 Nb 8b 24 Co 16c 4.38 .
7 Nb 8b 8 Nb 8b 2.92 .
7 Nb 8b 9 Co 16c 2.80 .
7 Nb 8b 10 Co 16c 4.38 .
7 Nb 8b 11 Co 16c 4.38 .
7 Nb 8b 12 Co 16c 2.80 .
7 Nb 8b 13 Co 16c 2.80 .
7 Nb 8b 14 Co 16c 2.80 .
7 Nb 8b 15 Co 16c 2.80 .
7 Nb 8b 16 Co 16c 2.80 .
7 Nb 8b 17 Co 16c 2.80 .
7 Nb 8b 18 Co 16c 2.80 .
7 Nb 8b 19 Co 16c 2.80 .
7 Nb 8b 20 Co 16c 2.80 .
7 Nb 8b 21 Co 16c 4.38 .
7 Nb 8b 22 Co 16c 2.80 .
7 Nb 8b 23 Co 16c 2.80 .
7 Nb 8b 24 Co 16c 4.38 .
8 Nb 8b 9 Co 16c 4.38 .
8 Nb 8b 10 Co 16c 2.80 .
8 Nb 8b 11 Co 16c 4.38 .
8 Nb 8b 12 Co 16c 2.80 .
8 Nb 8b 13 Co 16c 2.80 .
8 Nb 8b 14 Co 16c 2.80 .
8 Nb 8b 15 Co 16c 2.80 .
8 Nb 8b 16 Co 16c 2.80 .
8 Nb 8b 17 Co 16c 2.80 .
8 Nb 8b 18 Co 16c 4.38 .
8 Nb 8b 19 Co 16c 2.80 .
8 Nb 8b 20 Co 16c 4.38 .
8 Nb 8b 21 Co 16c 2.80 .
8 Nb 8b 22 Co 16c 2.80 .
8 Nb 8b 23 Co 16c 2.80 .
8 Nb 8b 24 Co 16c 2.80 .
9 Co 16c 10 Co 16c 4.13 .
9 Co 16c 11 Co 16c 2.38 .
9 Co 16c 12 Co 16c 2.38 .
9 Co 16c 13 Co 16c 4.77 .
9 Co 16c 14 Co 16c 4.13 .
9 Co 16c 15 Co 16c 4.13 .
9 Co 16c 16 Co 16c 4.13 .
9 Co 16c 17 Co 16c 4.77 .
9 Co 16c 18 Co 16c 2.38 .
9 Co 16c 19 Co 16c 4.13 .
9 Co 16c 20 Co 16c 2.38 .
9 Co 16c 21 Co 16c 4.77 .
9 Co 16c 22 Co 16c 2.38 .
9 Co 16c 23 Co 16c 2.38 .
9 Co 16c 24 Co 16c 4.13 .
10 Co 16c 11 Co 16c 2.38 .
10 Co 16c 12 Co 16c 2.38 .
10 Co 16c 13 Co 16c 4.13 .
10 Co 16c 14 Co 16c 4.77 .
10 Co 16c 15 Co 16c 4.13 .
10 Co 16c 16 Co 16c 4.13 .
10 Co 16c 17 Co 16c 2.38 .
10 Co 16c 18 Co 16c 4.77 .
10 Co 16c 19 Co 16c 2.38 .
10 Co 16c 20 Co 16c 4.13 .
10 Co 16c 21 Co 16c 2.38 .
10 Co 16c 22 Co 16c 4.77 .
10 Co 16c 23 Co 16c 4.13 .
10 Co 16c 24 Co 16c 2.38 .
11 Co 16c 12 Co 16c 4.13 .
11 Co 16c 13 Co 16c 4.13 .
11 Co 16c 14 Co 16c 4.13 .
11 Co 16c 15 Co 16c 4.77 .
11 Co 16c 16 Co 16c 4.13 .
11 Co 16c 17 Co 16c 4.13 .
11 Co 16c 18 Co 16c 2.38 .
11 Co 16c 19 Co 16c 4.77 .
11 Co 16c 20 Co 16c 2.38 .
11 Co 16c 21 Co 16c 2.38 .
11 Co 16c 22 Co 16c 4.13 .
11 Co 16c 23 Co 16c 4.77 .
11 Co 16c 24 Co 16c 2.38 .
12 Co 16c 13 Co 16c 4.13 .
12 Co 16c 14 Co 16c 4.13 .
12 Co 16c 15 Co 16c 4.13 .
12 Co 16c 16 Co 16c 4.77 .
12 Co 16c 17 Co 16c 2.38 .
12 Co 16c 18 Co 16c 4.13 .
12 Co 16c 19 Co 16c 2.38 .
12 Co 16c 20 Co 16c 4.77 .
12 Co 16c 21 Co 16c 4.13 .
12 Co 16c 22 Co 16c 2.38 .
12 Co 16c 23 Co 16c 2.38 .
12 Co 16c 24 Co 16c 4.77 .
13 Co 16c 14 Co 16c 4.13 .
13 Co 16c 15 Co 16c 2.38 .
13 Co 16c 16 Co 16c 2.38 .
13 Co 16c 17 Co 16c 4.77 .
13 Co 16c 18 Co 16c 2.38 .
13 Co 16c 19 Co 16c 2.38 .
13 Co 16c 20 Co 16c 4.13 .
13 Co 16c 21 Co 16c 4.77 .
13 Co 16c 22 Co 16c 2.38 .
13 Co 16c 23 Co 16c 4.13 .
13 Co 16c 24 Co 16c 2.38 .
14 Co 16c 15 Co 16c 2.38 .
14 Co 16c 16 Co 16c 2.38 .
14 Co 16c 17 Co 16c 2.38 .
14 Co 16c 18 Co 16c 4.77 .
14 Co 16c 19 Co 16c 4.13 .
14 Co 16c 20 Co 16c 2.38 .
14 Co 16c 21 Co 16c 2.38 .
14 Co 16c 22 Co 16c 4.77 .
14 Co 16c 23 Co 16c 2.38 .
14 Co 16c 24 Co 16c 4.13 .
15 Co 16c 16 Co 16c 4.13 .
15 Co 16c 17 Co 16c 2.38 .
15 Co 16c 18 Co 16c 4.13 .
15 Co 16c 19 Co 16c 4.77 .
15 Co 16c 20 Co 16c 2.38 .
15 Co 16c 21 Co 16c 4.13 .
15 Co 16c 22 Co 16c 2.38 .
15 Co 16c 23 Co 16c 4.77 .
15 Co 16c 24 Co 16c 2.38 .
16 Co 16c 17 Co 16c 4.13 .
16 Co 16c 18 Co 16c 2.38 .
16 Co 16c 19 Co 16c 2.38 .
16 Co 16c 20 Co 16c 4.77 .
16 Co 16c 21 Co 16c 2.38 .
16 Co 16c 22 Co 16c 4.13 .
16 Co 16c 23 Co 16c 2.38 .
16 Co 16c 24 Co 16c 4.77 .
17 Co 16c 18 Co 16c 4.13 .
17 Co 16c 19 Co 16c 2.38 .
17 Co 16c 20 Co 16c 2.38 .
17 Co 16c 21 Co 16c 4.77 .
17 Co 16c 22 Co 16c 4.13 .
17 Co 16c 23 Co 16c 4.13 .
17 Co 16c 24 Co 16c 4.13 .
18 Co 16c 19 Co 16c 2.38 .
18 Co 16c 20 Co 16c 2.38 .
18 Co 16c 21 Co 16c 4.13 .
18 Co 16c 22 Co 16c 4.77 .
18 Co 16c 23 Co 16c 4.13 .
18 Co 16c 24 Co 16c 4.13 .
19 Co 16c 20 Co 16c 4.13 .
19 Co 16c 21 Co 16c 4.13 .
19 Co 16c 22 Co 16c 4.13 .
19 Co 16c 23 Co 16c 4.77 .
19 Co 16c 24 Co 16c 4.13 .
20 Co 16c 21 Co 16c 4.13 .
20 Co 16c 22 Co 16c 4.13 .
20 Co 16c 23 Co 16c 4.13 .
20 Co 16c 24 Co 16c 4.77 .
21 Co 16c 22 Co 16c 4.13 .
21 Co 16c 23 Co 16c 2.38 .
21 Co 16c 24 Co 16c 2.38 .
22 Co 16c 23 Co 16c 2.38 .
22 Co 16c 24 Co 16c 2.38 .
23 Co 16c 24 Co 16c 4.13 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-670
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: