Material:

Nb2Cr

ID:

MMD-3609

Explore database:

Compounds with the same formula: Nb2Cr (1 entry found)
Compounds with the same elements: Nb-Cr (11 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

Nb2Cr

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)

7.6347

b (Å)

7.6347

c (Å)

7.6347

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

445.017

Density (g/cm3)

7.099

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

748.8 meV/atom

Formation energy above hull

771.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Nb2Cr

1 entry found

Compounds with the same elements: Nb-Cr

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.81 μB/cell

Averaged magnetic moment

0.12 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 16d 0.375000 0.875000 0.125000 -0.04 . .
2 Nb 16d 0.375000 0.125000 0.875000 -0.04 . .
3 Nb 16d 0.125000 0.875000 0.375000 -0.04 . .
4 Nb 16d 0.125000 0.125000 0.625000 -0.04 . .
5 Nb 16d 0.375000 0.375000 0.625000 0.01 . .
6 Nb 16d 0.375000 0.625000 0.375000 0.01 . .
7 Nb 16d 0.125000 0.375000 0.875000 -0.04 . .
8 Nb 16d 0.125000 0.625000 0.125000 -0.04 . .
9 Nb 16d 0.875000 0.875000 0.625000 -0.04 . .
10 Nb 16d 0.875000 0.125000 0.375000 -0.04 . .
11 Nb 16d 0.625000 0.875000 0.875000 -0.04 . .
12 Nb 16d 0.625000 0.125000 0.125000 -0.04 . .
13 Nb 16d 0.875000 0.375000 0.125000 -0.04 . .
14 Nb 16d 0.875000 0.625000 0.875000 -0.04 . .
15 Nb 16d 0.625000 0.375000 0.375000 0.01 . .
16 Nb 16d 0.625000 0.625000 0.625000 0.01 . .
17 Cr 8a 0.250000 0.750000 0.750000 0.10 . .
18 Cr 8a 0.000000 0.000000 0.000000 3.10 . .
19 Cr 8a 0.250000 0.250000 0.250000 0.10 . .
20 Cr 8a 0.000000 0.500000 0.500000 -0.01 . .
21 Cr 8a 0.750000 0.750000 0.250000 0.10 . .
22 Cr 8a 0.500000 0.000000 0.500000 -0.01 . .
23 Cr 8a 0.750000 0.250000 0.750000 0.10 . .
24 Cr 8a 0.500000 0.500000 0.000000 -0.01 . .
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 16d 2 Nb 16d 2.70 .
1 Nb 16d 3 Nb 16d 2.70 .
1 Nb 16d 4 Nb 16d 4.68 .
1 Nb 16d 5 Nb 16d 5.40 .
1 Nb 16d 6 Nb 16d 2.70 .
1 Nb 16d 7 Nb 16d 4.68 .
1 Nb 16d 8 Nb 16d 2.70 .
1 Nb 16d 9 Nb 16d 5.40 .
1 Nb 16d 10 Nb 16d 4.68 .
1 Nb 16d 11 Nb 16d 2.70 .
1 Nb 16d 12 Nb 16d 2.70 .
1 Nb 16d 13 Nb 16d 5.40 .
1 Nb 16d 14 Nb 16d 4.68 .
1 Nb 16d 15 Nb 16d 4.68 .
1 Nb 16d 16 Nb 16d 4.68 .
1 Nb 16d 17 Cr 8a 3.17 .
1 Nb 16d 18 Cr 8a 3.17 .
1 Nb 16d 19 Cr 8a 3.17 .
1 Nb 16d 20 Cr 8a 4.96 .
1 Nb 16d 21 Cr 8a 3.17 .
1 Nb 16d 22 Cr 8a 3.17 .
1 Nb 16d 23 Cr 8a 4.96 .
1 Nb 16d 24 Cr 8a 3.17 .
2 Nb 16d 3 Nb 16d 4.68 .
2 Nb 16d 4 Nb 16d 2.70 .
2 Nb 16d 5 Nb 16d 2.70 .
2 Nb 16d 6 Nb 16d 5.40 .
2 Nb 16d 7 Nb 16d 2.70 .
2 Nb 16d 8 Nb 16d 4.68 .
2 Nb 16d 9 Nb 16d 4.68 .
2 Nb 16d 10 Nb 16d 5.40 .
2 Nb 16d 11 Nb 16d 2.70 .
2 Nb 16d 12 Nb 16d 2.70 .
2 Nb 16d 13 Nb 16d 4.68 .
2 Nb 16d 14 Nb 16d 5.40 .
2 Nb 16d 15 Nb 16d 4.68 .
2 Nb 16d 16 Nb 16d 4.68 .
2 Nb 16d 17 Cr 8a 3.17 .
2 Nb 16d 18 Cr 8a 3.17 .
2 Nb 16d 19 Cr 8a 3.17 .
2 Nb 16d 20 Cr 8a 4.96 .
2 Nb 16d 21 Cr 8a 4.96 .
2 Nb 16d 22 Cr 8a 3.17 .
2 Nb 16d 23 Cr 8a 3.17 .
2 Nb 16d 24 Cr 8a 3.17 .
3 Nb 16d 4 Nb 16d 2.70 .
3 Nb 16d 5 Nb 16d 4.68 .
3 Nb 16d 6 Nb 16d 2.70 .
3 Nb 16d 7 Nb 16d 5.40 .
3 Nb 16d 8 Nb 16d 2.70 .
3 Nb 16d 9 Nb 16d 2.70 .
3 Nb 16d 10 Nb 16d 2.70 .
3 Nb 16d 11 Nb 16d 5.40 .
3 Nb 16d 12 Nb 16d 4.68 .
3 Nb 16d 13 Nb 16d 4.68 .
3 Nb 16d 14 Nb 16d 4.68 .
3 Nb 16d 15 Nb 16d 5.40 .
3 Nb 16d 16 Nb 16d 4.68 .
3 Nb 16d 17 Cr 8a 3.17 .
3 Nb 16d 18 Cr 8a 3.17 .
3 Nb 16d 19 Cr 8a 3.17 .
3 Nb 16d 20 Cr 8a 3.17 .
3 Nb 16d 21 Cr 8a 3.17 .
3 Nb 16d 22 Cr 8a 3.17 .
3 Nb 16d 23 Cr 8a 4.96 .
3 Nb 16d 24 Cr 8a 4.96 .
4 Nb 16d 5 Nb 16d 2.70 .
4 Nb 16d 6 Nb 16d 4.68 .
4 Nb 16d 7 Nb 16d 2.70 .
4 Nb 16d 8 Nb 16d 5.40 .
4 Nb 16d 9 Nb 16d 2.70 .
4 Nb 16d 10 Nb 16d 2.70 .
4 Nb 16d 11 Nb 16d 4.68 .
4 Nb 16d 12 Nb 16d 5.40 .
4 Nb 16d 13 Nb 16d 4.68 .
4 Nb 16d 14 Nb 16d 4.68 .
4 Nb 16d 15 Nb 16d 4.68 .
4 Nb 16d 16 Nb 16d 5.40 .
4 Nb 16d 17 Cr 8a 3.17 .
4 Nb 16d 18 Cr 8a 3.17 .
4 Nb 16d 19 Cr 8a 3.17 .
4 Nb 16d 20 Cr 8a 3.17 .
4 Nb 16d 21 Cr 8a 4.96 .
4 Nb 16d 22 Cr 8a 3.17 .
4 Nb 16d 23 Cr 8a 3.17 .
4 Nb 16d 24 Cr 8a 4.96 .
5 Nb 16d 6 Nb 16d 2.70 .
5 Nb 16d 7 Nb 16d 2.70 .
5 Nb 16d 8 Nb 16d 4.68 .
5 Nb 16d 9 Nb 16d 5.40 .
5 Nb 16d 10 Nb 16d 4.68 .
5 Nb 16d 11 Nb 16d 4.68 .
5 Nb 16d 12 Nb 16d 4.68 .
5 Nb 16d 13 Nb 16d 5.40 .
5 Nb 16d 14 Nb 16d 4.68 .
5 Nb 16d 15 Nb 16d 2.70 .
5 Nb 16d 16 Nb 16d 2.70 .
5 Nb 16d 17 Cr 8a 3.17 .
5 Nb 16d 18 Cr 8a 4.96 .
5 Nb 16d 19 Cr 8a 3.17 .
5 Nb 16d 20 Cr 8a 3.17 .
5 Nb 16d 21 Cr 8a 4.96 .
5 Nb 16d 22 Cr 8a 3.17 .
5 Nb 16d 23 Cr 8a 3.17 .
5 Nb 16d 24 Cr 8a 3.17 .
6 Nb 16d 7 Nb 16d 4.68 .
6 Nb 16d 8 Nb 16d 2.70 .
6 Nb 16d 9 Nb 16d 4.68 .
6 Nb 16d 10 Nb 16d 5.40 .
6 Nb 16d 11 Nb 16d 4.68 .
6 Nb 16d 12 Nb 16d 4.68 .
6 Nb 16d 13 Nb 16d 4.68 .
6 Nb 16d 14 Nb 16d 5.40 .
6 Nb 16d 15 Nb 16d 2.70 .
6 Nb 16d 16 Nb 16d 2.70 .
6 Nb 16d 17 Cr 8a 3.17 .
6 Nb 16d 18 Cr 8a 4.96 .
6 Nb 16d 19 Cr 8a 3.17 .
6 Nb 16d 20 Cr 8a 3.17 .
6 Nb 16d 21 Cr 8a 3.17 .
6 Nb 16d 22 Cr 8a 3.17 .
6 Nb 16d 23 Cr 8a 4.96 .
6 Nb 16d 24 Cr 8a 3.17 .
7 Nb 16d 8 Nb 16d 2.70 .
7 Nb 16d 9 Nb 16d 4.68 .
7 Nb 16d 10 Nb 16d 4.68 .
7 Nb 16d 11 Nb 16d 5.40 .
7 Nb 16d 12 Nb 16d 4.68 .
7 Nb 16d 13 Nb 16d 2.70 .
7 Nb 16d 14 Nb 16d 2.70 .
7 Nb 16d 15 Nb 16d 5.40 .
7 Nb 16d 16 Nb 16d 4.68 .
7 Nb 16d 17 Cr 8a 3.17 .
7 Nb 16d 18 Cr 8a 3.17 .
7 Nb 16d 19 Cr 8a 3.17 .
7 Nb 16d 20 Cr 8a 3.17 .
7 Nb 16d 21 Cr 8a 4.96 .
7 Nb 16d 22 Cr 8a 4.96 .
7 Nb 16d 23 Cr 8a 3.17 .
7 Nb 16d 24 Cr 8a 3.17 .
8 Nb 16d 9 Nb 16d 4.68 .
8 Nb 16d 10 Nb 16d 4.68 .
8 Nb 16d 11 Nb 16d 4.68 .
8 Nb 16d 12 Nb 16d 5.40 .
8 Nb 16d 13 Nb 16d 2.70 .
8 Nb 16d 14 Nb 16d 2.70 .
8 Nb 16d 15 Nb 16d 4.68 .
8 Nb 16d 16 Nb 16d 5.40 .
8 Nb 16d 17 Cr 8a 3.17 .
8 Nb 16d 18 Cr 8a 3.17 .
8 Nb 16d 19 Cr 8a 3.17 .
8 Nb 16d 20 Cr 8a 3.17 .
8 Nb 16d 21 Cr 8a 3.17 .
8 Nb 16d 22 Cr 8a 4.96 .
8 Nb 16d 23 Cr 8a 4.96 .
8 Nb 16d 24 Cr 8a 3.17 .
9 Nb 16d 10 Nb 16d 2.70 .
9 Nb 16d 11 Nb 16d 2.70 .
9 Nb 16d 12 Nb 16d 4.68 .
9 Nb 16d 13 Nb 16d 5.40 .
9 Nb 16d 14 Nb 16d 2.70 .
9 Nb 16d 15 Nb 16d 4.68 .
9 Nb 16d 16 Nb 16d 2.70 .
9 Nb 16d 17 Cr 8a 3.17 .
9 Nb 16d 18 Cr 8a 3.17 .
9 Nb 16d 19 Cr 8a 4.96 .
9 Nb 16d 20 Cr 8a 3.17 .
9 Nb 16d 21 Cr 8a 3.17 .
9 Nb 16d 22 Cr 8a 3.17 .
9 Nb 16d 23 Cr 8a 3.17 .
9 Nb 16d 24 Cr 8a 4.96 .
10 Nb 16d 11 Nb 16d 4.68 .
10 Nb 16d 12 Nb 16d 2.70 .
10 Nb 16d 13 Nb 16d 2.70 .
10 Nb 16d 14 Nb 16d 5.40 .
10 Nb 16d 15 Nb 16d 2.70 .
10 Nb 16d 16 Nb 16d 4.68 .
10 Nb 16d 17 Cr 8a 4.96 .
10 Nb 16d 18 Cr 8a 3.17 .
10 Nb 16d 19 Cr 8a 3.17 .
10 Nb 16d 20 Cr 8a 3.17 .
10 Nb 16d 21 Cr 8a 3.17 .
10 Nb 16d 22 Cr 8a 3.17 .
10 Nb 16d 23 Cr 8a 3.17 .
10 Nb 16d 24 Cr 8a 4.96 .
11 Nb 16d 12 Nb 16d 2.70 .
11 Nb 16d 13 Nb 16d 4.68 .
11 Nb 16d 14 Nb 16d 2.70 .
11 Nb 16d 15 Nb 16d 5.40 .
11 Nb 16d 16 Nb 16d 2.70 .
11 Nb 16d 17 Cr 8a 3.17 .
11 Nb 16d 18 Cr 8a 3.17 .
11 Nb 16d 19 Cr 8a 4.96 .
11 Nb 16d 20 Cr 8a 4.96 .
11 Nb 16d 21 Cr 8a 3.17 .
11 Nb 16d 22 Cr 8a 3.17 .
11 Nb 16d 23 Cr 8a 3.17 .
11 Nb 16d 24 Cr 8a 3.17 .
12 Nb 16d 13 Nb 16d 2.70 .
12 Nb 16d 14 Nb 16d 4.68 .
12 Nb 16d 15 Nb 16d 2.70 .
12 Nb 16d 16 Nb 16d 5.40 .
12 Nb 16d 17 Cr 8a 4.96 .
12 Nb 16d 18 Cr 8a 3.17 .
12 Nb 16d 19 Cr 8a 3.17 .
12 Nb 16d 20 Cr 8a 4.96 .
12 Nb 16d 21 Cr 8a 3.17 .
12 Nb 16d 22 Cr 8a 3.17 .
12 Nb 16d 23 Cr 8a 3.17 .
12 Nb 16d 24 Cr 8a 3.17 .
13 Nb 16d 14 Nb 16d 2.70 .
13 Nb 16d 15 Nb 16d 2.70 .
13 Nb 16d 16 Nb 16d 4.68 .
13 Nb 16d 17 Cr 8a 4.96 .
13 Nb 16d 18 Cr 8a 3.17 .
13 Nb 16d 19 Cr 8a 3.17 .
13 Nb 16d 20 Cr 8a 3.17 .
13 Nb 16d 21 Cr 8a 3.17 .
13 Nb 16d 22 Cr 8a 4.96 .
13 Nb 16d 23 Cr 8a 3.17 .
13 Nb 16d 24 Cr 8a 3.17 .
14 Nb 16d 15 Nb 16d 4.68 .
14 Nb 16d 16 Nb 16d 2.70 .
14 Nb 16d 17 Cr 8a 3.17 .
14 Nb 16d 18 Cr 8a 3.17 .
14 Nb 16d 19 Cr 8a 4.96 .
14 Nb 16d 20 Cr 8a 3.17 .
14 Nb 16d 21 Cr 8a 3.17 .
14 Nb 16d 22 Cr 8a 4.96 .
14 Nb 16d 23 Cr 8a 3.17 .
14 Nb 16d 24 Cr 8a 3.17 .
15 Nb 16d 16 Nb 16d 2.70 .
15 Nb 16d 17 Cr 8a 4.96 .
15 Nb 16d 18 Cr 8a 4.96 .
15 Nb 16d 19 Cr 8a 3.17 .
15 Nb 16d 20 Cr 8a 3.17 .
15 Nb 16d 21 Cr 8a 3.17 .
15 Nb 16d 22 Cr 8a 3.17 .
15 Nb 16d 23 Cr 8a 3.17 .
15 Nb 16d 24 Cr 8a 3.17 .
16 Nb 16d 17 Cr 8a 3.17 .
16 Nb 16d 18 Cr 8a 4.96 .
16 Nb 16d 19 Cr 8a 4.96 .
16 Nb 16d 20 Cr 8a 3.17 .
16 Nb 16d 21 Cr 8a 3.17 .
16 Nb 16d 22 Cr 8a 3.17 .
16 Nb 16d 23 Cr 8a 3.17 .
16 Nb 16d 24 Cr 8a 3.17 .
17 Cr 8a 18 Cr 8a 3.31 .
17 Cr 8a 19 Cr 8a 5.40 .
17 Cr 8a 20 Cr 8a 3.31 .
17 Cr 8a 21 Cr 8a 5.40 .
17 Cr 8a 22 Cr 8a 3.31 .
17 Cr 8a 23 Cr 8a 5.40 .
17 Cr 8a 24 Cr 8a 3.31 .
18 Cr 8a 19 Cr 8a 3.31 .
18 Cr 8a 20 Cr 8a 5.40 .
18 Cr 8a 21 Cr 8a 3.31 .
18 Cr 8a 22 Cr 8a 5.40 .
18 Cr 8a 23 Cr 8a 3.31 .
18 Cr 8a 24 Cr 8a 5.40 .
19 Cr 8a 20 Cr 8a 3.31 .
19 Cr 8a 21 Cr 8a 5.40 .
19 Cr 8a 22 Cr 8a 3.31 .
19 Cr 8a 23 Cr 8a 5.40 .
19 Cr 8a 24 Cr 8a 3.31 .
20 Cr 8a 21 Cr 8a 3.31 .
20 Cr 8a 22 Cr 8a 5.40 .
20 Cr 8a 23 Cr 8a 3.31 .
20 Cr 8a 24 Cr 8a 5.40 .
21 Cr 8a 22 Cr 8a 3.31 .
21 Cr 8a 23 Cr 8a 5.40 .
21 Cr 8a 24 Cr 8a 3.31 .
22 Cr 8a 23 Cr 8a 3.31 .
22 Cr 8a 24 Cr 8a 5.40 .
23 Cr 8a 24 Cr 8a 3.31 .
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:


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-1077258
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