Material:

NbCrCo

ID:

MMD-2032

Explore database:

Compounds with the same formula: NbCrCo (1 entry found)
Compounds with the same elements: Nb-Cr-Co (1 entry 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

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

NbCrCo

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.8407

b (Å)

5.8407

c (Å)

5.8407

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

199.244

Density (g/cm3)

6.795

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

818.9 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: NbCrCo

1 entry found

Compounds with the same elements: Nb-Cr-Co

1 entry found

Binary compounds in Nb-Cr system

11 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Cr-Co system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.93 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 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 4c 0.250000 0.250000 0.250000 -0.26 . .
2 Nb 4c 0.250000 0.750000 0.750000 -0.26 . .
3 Nb 4c 0.750000 0.250000 0.750000 -0.26 . .
4 Nb 4c 0.750000 0.750000 0.250000 -0.26 . .
5 Cr 4b 0.500000 0.000000 0.000000 2.54 . .
6 Cr 4b 0.500000 0.500000 0.500000 2.54 . .
7 Cr 4b 0.000000 0.000000 0.500000 2.54 . .
8 Cr 4b 0.000000 0.500000 0.000000 2.54 . .
9 Co 4a 0.000000 0.000000 0.000000 0.54 . .
10 Co 4a 0.000000 0.500000 0.500000 0.54 . .
11 Co 4a 0.500000 0.000000 0.500000 0.54 . .
12 Co 4a 0.500000 0.500000 0.000000 0.54 . .
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 4c 2 Nb 4c 4.13 .
1 Nb 4c 3 Nb 4c 4.13 .
1 Nb 4c 4 Nb 4c 4.13 .
1 Nb 4c 5 Cr 4b 2.53 .
1 Nb 4c 6 Cr 4b 2.53 .
1 Nb 4c 7 Cr 4b 2.53 .
1 Nb 4c 8 Cr 4b 2.53 .
1 Nb 4c 9 Co 4a 2.53 .
1 Nb 4c 10 Co 4a 2.53 .
1 Nb 4c 11 Co 4a 2.53 .
1 Nb 4c 12 Co 4a 2.53 .
2 Nb 4c 3 Nb 4c 4.13 .
2 Nb 4c 4 Nb 4c 4.13 .
2 Nb 4c 5 Cr 4b 2.53 .
2 Nb 4c 6 Cr 4b 2.53 .
2 Nb 4c 7 Cr 4b 2.53 .
2 Nb 4c 8 Cr 4b 2.53 .
2 Nb 4c 9 Co 4a 2.53 .
2 Nb 4c 10 Co 4a 2.53 .
2 Nb 4c 11 Co 4a 2.53 .
2 Nb 4c 12 Co 4a 2.53 .
3 Nb 4c 4 Nb 4c 4.13 .
3 Nb 4c 5 Cr 4b 2.53 .
3 Nb 4c 6 Cr 4b 2.53 .
3 Nb 4c 7 Cr 4b 2.53 .
3 Nb 4c 8 Cr 4b 2.53 .
3 Nb 4c 9 Co 4a 2.53 .
3 Nb 4c 10 Co 4a 2.53 .
3 Nb 4c 11 Co 4a 2.53 .
3 Nb 4c 12 Co 4a 2.53 .
4 Nb 4c 5 Cr 4b 2.53 .
4 Nb 4c 6 Cr 4b 2.53 .
4 Nb 4c 7 Cr 4b 2.53 .
4 Nb 4c 8 Cr 4b 2.53 .
4 Nb 4c 9 Co 4a 2.53 .
4 Nb 4c 10 Co 4a 2.53 .
4 Nb 4c 11 Co 4a 2.53 .
4 Nb 4c 12 Co 4a 2.53 .
5 Cr 4b 6 Cr 4b 4.13 .
5 Cr 4b 7 Cr 4b 4.13 .
5 Cr 4b 8 Cr 4b 4.13 .
5 Cr 4b 9 Co 4a 2.92 .
5 Cr 4b 10 Co 4a 5.06 .
5 Cr 4b 11 Co 4a 2.92 .
5 Cr 4b 12 Co 4a 2.92 .
6 Cr 4b 7 Cr 4b 4.13 .
6 Cr 4b 8 Cr 4b 4.13 .
6 Cr 4b 9 Co 4a 5.06 .
6 Cr 4b 10 Co 4a 2.92 .
6 Cr 4b 11 Co 4a 2.92 .
6 Cr 4b 12 Co 4a 2.92 .
7 Cr 4b 8 Cr 4b 4.13 .
7 Cr 4b 9 Co 4a 2.92 .
7 Cr 4b 10 Co 4a 2.92 .
7 Cr 4b 11 Co 4a 2.92 .
7 Cr 4b 12 Co 4a 5.06 .
8 Cr 4b 9 Co 4a 2.92 .
8 Cr 4b 10 Co 4a 2.92 .
8 Cr 4b 11 Co 4a 5.06 .
8 Cr 4b 12 Co 4a 2.92 .
9 Co 4a 10 Co 4a 4.13 .
9 Co 4a 11 Co 4a 4.13 .
9 Co 4a 12 Co 4a 4.13 .
10 Co 4a 11 Co 4a 4.13 .
10 Co 4a 12 Co 4a 4.13 .
11 Co 4a 12 Co 4a 4.13 .
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-631299
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