Material:

NbFe2

ID:

MMD-1058

Explore database:

Compounds with the same formula: NbFe2 (3 entries found)
Compounds with the same elements: Nb-Fe (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

NbFe2

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)

6.8237

b (Å)

6.8237

c (Å)

6.8237

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

317.735

Density (g/cm3)

8.554

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-154.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbFe2

3 entries found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.91 μB/cell

Averaged magnetic moment

0.83 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.09

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 8a 0.250000 0.750000 0.750000 -0.35 . .
2 Nb 8a 0.000000 0.000000 0.000000 -0.35 . .
3 Nb 8a 0.250000 0.250000 0.250000 -0.35 . .
4 Nb 8a 0.000000 0.500000 0.500000 -0.35 . .
5 Nb 8a 0.750000 0.750000 0.250000 -0.35 . .
6 Nb 8a 0.500000 0.000000 0.500000 -0.35 . .
7 Nb 8a 0.750000 0.250000 0.750000 -0.35 . .
8 Nb 8a 0.500000 0.500000 0.000000 -0.35 . .
9 Fe 16d 0.375000 0.875000 0.125000 1.49 . .
10 Fe 16d 0.375000 0.125000 0.875000 1.49 . .
11 Fe 16d 0.125000 0.875000 0.375000 1.49 . .
12 Fe 16d 0.125000 0.125000 0.625000 1.49 . .
13 Fe 16d 0.375000 0.375000 0.625000 1.49 . .
14 Fe 16d 0.375000 0.625000 0.375000 1.49 . .
15 Fe 16d 0.125000 0.375000 0.875000 1.49 . .
16 Fe 16d 0.125000 0.625000 0.125000 1.49 . .
17 Fe 16d 0.875000 0.875000 0.625000 1.49 . .
18 Fe 16d 0.875000 0.125000 0.375000 1.49 . .
19 Fe 16d 0.625000 0.875000 0.875000 1.49 . .
20 Fe 16d 0.625000 0.125000 0.125000 1.49 . .
21 Fe 16d 0.875000 0.375000 0.125000 1.49 . .
22 Fe 16d 0.875000 0.625000 0.875000 1.49 . .
23 Fe 16d 0.625000 0.375000 0.375000 1.49 . .
24 Fe 16d 0.625000 0.625000 0.625000 1.49 . .
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 8a 2 Nb 8a 2.95 .
1 Nb 8a 3 Nb 8a 4.83 .
1 Nb 8a 4 Nb 8a 2.95 .
1 Nb 8a 5 Nb 8a 4.83 .
1 Nb 8a 6 Nb 8a 2.95 .
1 Nb 8a 7 Nb 8a 4.83 .
1 Nb 8a 8 Nb 8a 2.95 .
1 Nb 8a 9 Fe 16d 2.83 .
1 Nb 8a 10 Fe 16d 2.83 .
1 Nb 8a 11 Fe 16d 2.83 .
1 Nb 8a 12 Fe 16d 2.83 .
1 Nb 8a 13 Fe 16d 2.83 .
1 Nb 8a 14 Fe 16d 2.83 .
1 Nb 8a 15 Fe 16d 2.83 .
1 Nb 8a 16 Fe 16d 2.83 .
1 Nb 8a 17 Fe 16d 2.83 .
1 Nb 8a 18 Fe 16d 4.43 .
1 Nb 8a 19 Fe 16d 2.83 .
1 Nb 8a 20 Fe 16d 4.43 .
1 Nb 8a 21 Fe 16d 4.43 .
1 Nb 8a 22 Fe 16d 2.83 .
1 Nb 8a 23 Fe 16d 4.43 .
1 Nb 8a 24 Fe 16d 2.83 .
2 Nb 8a 3 Nb 8a 2.95 .
2 Nb 8a 4 Nb 8a 4.83 .
2 Nb 8a 5 Nb 8a 2.95 .
2 Nb 8a 6 Nb 8a 4.83 .
2 Nb 8a 7 Nb 8a 2.95 .
2 Nb 8a 8 Nb 8a 4.83 .
2 Nb 8a 9 Fe 16d 2.83 .
2 Nb 8a 10 Fe 16d 2.83 .
2 Nb 8a 11 Fe 16d 2.83 .
2 Nb 8a 12 Fe 16d 2.83 .
2 Nb 8a 13 Fe 16d 4.43 .
2 Nb 8a 14 Fe 16d 4.43 .
2 Nb 8a 15 Fe 16d 2.83 .
2 Nb 8a 16 Fe 16d 2.83 .
2 Nb 8a 17 Fe 16d 2.83 .
2 Nb 8a 18 Fe 16d 2.83 .
2 Nb 8a 19 Fe 16d 2.83 .
2 Nb 8a 20 Fe 16d 2.83 .
2 Nb 8a 21 Fe 16d 2.83 .
2 Nb 8a 22 Fe 16d 2.83 .
2 Nb 8a 23 Fe 16d 4.43 .
2 Nb 8a 24 Fe 16d 4.43 .
3 Nb 8a 4 Nb 8a 2.95 .
3 Nb 8a 5 Nb 8a 4.83 .
3 Nb 8a 6 Nb 8a 2.95 .
3 Nb 8a 7 Nb 8a 4.83 .
3 Nb 8a 8 Nb 8a 2.95 .
3 Nb 8a 9 Fe 16d 2.83 .
3 Nb 8a 10 Fe 16d 2.83 .
3 Nb 8a 11 Fe 16d 2.83 .
3 Nb 8a 12 Fe 16d 2.83 .
3 Nb 8a 13 Fe 16d 2.83 .
3 Nb 8a 14 Fe 16d 2.83 .
3 Nb 8a 15 Fe 16d 2.83 .
3 Nb 8a 16 Fe 16d 2.83 .
3 Nb 8a 17 Fe 16d 4.43 .
3 Nb 8a 18 Fe 16d 2.83 .
3 Nb 8a 19 Fe 16d 4.43 .
3 Nb 8a 20 Fe 16d 2.83 .
3 Nb 8a 21 Fe 16d 2.83 .
3 Nb 8a 22 Fe 16d 4.43 .
3 Nb 8a 23 Fe 16d 2.83 .
3 Nb 8a 24 Fe 16d 4.43 .
4 Nb 8a 5 Nb 8a 2.95 .
4 Nb 8a 6 Nb 8a 4.83 .
4 Nb 8a 7 Nb 8a 2.95 .
4 Nb 8a 8 Nb 8a 4.83 .
4 Nb 8a 9 Fe 16d 4.43 .
4 Nb 8a 10 Fe 16d 4.43 .
4 Nb 8a 11 Fe 16d 2.83 .
4 Nb 8a 12 Fe 16d 2.83 .
4 Nb 8a 13 Fe 16d 2.83 .
4 Nb 8a 14 Fe 16d 2.83 .
4 Nb 8a 15 Fe 16d 2.83 .
4 Nb 8a 16 Fe 16d 2.83 .
4 Nb 8a 17 Fe 16d 2.83 .
4 Nb 8a 18 Fe 16d 2.83 .
4 Nb 8a 19 Fe 16d 4.43 .
4 Nb 8a 20 Fe 16d 4.43 .
4 Nb 8a 21 Fe 16d 2.83 .
4 Nb 8a 22 Fe 16d 2.83 .
4 Nb 8a 23 Fe 16d 2.83 .
4 Nb 8a 24 Fe 16d 2.83 .
5 Nb 8a 6 Nb 8a 2.95 .
5 Nb 8a 7 Nb 8a 4.83 .
5 Nb 8a 8 Nb 8a 2.95 .
5 Nb 8a 9 Fe 16d 2.83 .
5 Nb 8a 10 Fe 16d 4.43 .
5 Nb 8a 11 Fe 16d 2.83 .
5 Nb 8a 12 Fe 16d 4.43 .
5 Nb 8a 13 Fe 16d 4.43 .
5 Nb 8a 14 Fe 16d 2.83 .
5 Nb 8a 15 Fe 16d 4.43 .
5 Nb 8a 16 Fe 16d 2.83 .
5 Nb 8a 17 Fe 16d 2.83 .
5 Nb 8a 18 Fe 16d 2.83 .
5 Nb 8a 19 Fe 16d 2.83 .
5 Nb 8a 20 Fe 16d 2.83 .
5 Nb 8a 21 Fe 16d 2.83 .
5 Nb 8a 22 Fe 16d 2.83 .
5 Nb 8a 23 Fe 16d 2.83 .
5 Nb 8a 24 Fe 16d 2.83 .
6 Nb 8a 7 Nb 8a 2.95 .
6 Nb 8a 8 Nb 8a 4.83 .
6 Nb 8a 9 Fe 16d 2.83 .
6 Nb 8a 10 Fe 16d 2.83 .
6 Nb 8a 11 Fe 16d 2.83 .
6 Nb 8a 12 Fe 16d 2.83 .
6 Nb 8a 13 Fe 16d 2.83 .
6 Nb 8a 14 Fe 16d 2.83 .
6 Nb 8a 15 Fe 16d 4.43 .
6 Nb 8a 16 Fe 16d 4.43 .
6 Nb 8a 17 Fe 16d 2.83 .
6 Nb 8a 18 Fe 16d 2.83 .
6 Nb 8a 19 Fe 16d 2.83 .
6 Nb 8a 20 Fe 16d 2.83 .
6 Nb 8a 21 Fe 16d 4.43 .
6 Nb 8a 22 Fe 16d 4.43 .
6 Nb 8a 23 Fe 16d 2.83 .
6 Nb 8a 24 Fe 16d 2.83 .
7 Nb 8a 8 Nb 8a 2.95 .
7 Nb 8a 9 Fe 16d 4.43 .
7 Nb 8a 10 Fe 16d 2.83 .
7 Nb 8a 11 Fe 16d 4.43 .
7 Nb 8a 12 Fe 16d 2.83 .
7 Nb 8a 13 Fe 16d 2.83 .
7 Nb 8a 14 Fe 16d 4.43 .
7 Nb 8a 15 Fe 16d 2.83 .
7 Nb 8a 16 Fe 16d 4.43 .
7 Nb 8a 17 Fe 16d 2.83 .
7 Nb 8a 18 Fe 16d 2.83 .
7 Nb 8a 19 Fe 16d 2.83 .
7 Nb 8a 20 Fe 16d 2.83 .
7 Nb 8a 21 Fe 16d 2.83 .
7 Nb 8a 22 Fe 16d 2.83 .
7 Nb 8a 23 Fe 16d 2.83 .
7 Nb 8a 24 Fe 16d 2.83 .
8 Nb 8a 9 Fe 16d 2.83 .
8 Nb 8a 10 Fe 16d 2.83 .
8 Nb 8a 11 Fe 16d 4.43 .
8 Nb 8a 12 Fe 16d 4.43 .
8 Nb 8a 13 Fe 16d 2.83 .
8 Nb 8a 14 Fe 16d 2.83 .
8 Nb 8a 15 Fe 16d 2.83 .
8 Nb 8a 16 Fe 16d 2.83 .
8 Nb 8a 17 Fe 16d 4.43 .
8 Nb 8a 18 Fe 16d 4.43 .
8 Nb 8a 19 Fe 16d 2.83 .
8 Nb 8a 20 Fe 16d 2.83 .
8 Nb 8a 21 Fe 16d 2.83 .
8 Nb 8a 22 Fe 16d 2.83 .
8 Nb 8a 23 Fe 16d 2.83 .
8 Nb 8a 24 Fe 16d 2.83 .
9 Fe 16d 10 Fe 16d 2.41 .
9 Fe 16d 11 Fe 16d 2.41 .
9 Fe 16d 12 Fe 16d 4.18 .
9 Fe 16d 13 Fe 16d 4.83 .
9 Fe 16d 14 Fe 16d 2.41 .
9 Fe 16d 15 Fe 16d 4.18 .
9 Fe 16d 16 Fe 16d 2.41 .
9 Fe 16d 17 Fe 16d 4.83 .
9 Fe 16d 18 Fe 16d 4.18 .
9 Fe 16d 19 Fe 16d 2.41 .
9 Fe 16d 20 Fe 16d 2.41 .
9 Fe 16d 21 Fe 16d 4.83 .
9 Fe 16d 22 Fe 16d 4.18 .
9 Fe 16d 23 Fe 16d 4.18 .
9 Fe 16d 24 Fe 16d 4.18 .
10 Fe 16d 11 Fe 16d 4.18 .
10 Fe 16d 12 Fe 16d 2.41 .
10 Fe 16d 13 Fe 16d 2.41 .
10 Fe 16d 14 Fe 16d 4.83 .
10 Fe 16d 15 Fe 16d 2.41 .
10 Fe 16d 16 Fe 16d 4.18 .
10 Fe 16d 17 Fe 16d 4.18 .
10 Fe 16d 18 Fe 16d 4.83 .
10 Fe 16d 19 Fe 16d 2.41 .
10 Fe 16d 20 Fe 16d 2.41 .
10 Fe 16d 21 Fe 16d 4.18 .
10 Fe 16d 22 Fe 16d 4.83 .
10 Fe 16d 23 Fe 16d 4.18 .
10 Fe 16d 24 Fe 16d 4.18 .
11 Fe 16d 12 Fe 16d 2.41 .
11 Fe 16d 13 Fe 16d 4.18 .
11 Fe 16d 14 Fe 16d 2.41 .
11 Fe 16d 15 Fe 16d 4.83 .
11 Fe 16d 16 Fe 16d 2.41 .
11 Fe 16d 17 Fe 16d 2.41 .
11 Fe 16d 18 Fe 16d 2.41 .
11 Fe 16d 19 Fe 16d 4.83 .
11 Fe 16d 20 Fe 16d 4.18 .
11 Fe 16d 21 Fe 16d 4.18 .
11 Fe 16d 22 Fe 16d 4.18 .
11 Fe 16d 23 Fe 16d 4.83 .
11 Fe 16d 24 Fe 16d 4.18 .
12 Fe 16d 13 Fe 16d 2.41 .
12 Fe 16d 14 Fe 16d 4.18 .
12 Fe 16d 15 Fe 16d 2.41 .
12 Fe 16d 16 Fe 16d 4.83 .
12 Fe 16d 17 Fe 16d 2.41 .
12 Fe 16d 18 Fe 16d 2.41 .
12 Fe 16d 19 Fe 16d 4.18 .
12 Fe 16d 20 Fe 16d 4.83 .
12 Fe 16d 21 Fe 16d 4.18 .
12 Fe 16d 22 Fe 16d 4.18 .
12 Fe 16d 23 Fe 16d 4.18 .
12 Fe 16d 24 Fe 16d 4.83 .
13 Fe 16d 14 Fe 16d 2.41 .
13 Fe 16d 15 Fe 16d 2.41 .
13 Fe 16d 16 Fe 16d 4.18 .
13 Fe 16d 17 Fe 16d 4.83 .
13 Fe 16d 18 Fe 16d 4.18 .
13 Fe 16d 19 Fe 16d 4.18 .
13 Fe 16d 20 Fe 16d 4.18 .
13 Fe 16d 21 Fe 16d 4.83 .
13 Fe 16d 22 Fe 16d 4.18 .
13 Fe 16d 23 Fe 16d 2.41 .
13 Fe 16d 24 Fe 16d 2.41 .
14 Fe 16d 15 Fe 16d 4.18 .
14 Fe 16d 16 Fe 16d 2.41 .
14 Fe 16d 17 Fe 16d 4.18 .
14 Fe 16d 18 Fe 16d 4.83 .
14 Fe 16d 19 Fe 16d 4.18 .
14 Fe 16d 20 Fe 16d 4.18 .
14 Fe 16d 21 Fe 16d 4.18 .
14 Fe 16d 22 Fe 16d 4.83 .
14 Fe 16d 23 Fe 16d 2.41 .
14 Fe 16d 24 Fe 16d 2.41 .
15 Fe 16d 16 Fe 16d 2.41 .
15 Fe 16d 17 Fe 16d 4.18 .
15 Fe 16d 18 Fe 16d 4.18 .
15 Fe 16d 19 Fe 16d 4.83 .
15 Fe 16d 20 Fe 16d 4.18 .
15 Fe 16d 21 Fe 16d 2.41 .
15 Fe 16d 22 Fe 16d 2.41 .
15 Fe 16d 23 Fe 16d 4.83 .
15 Fe 16d 24 Fe 16d 4.18 .
16 Fe 16d 17 Fe 16d 4.18 .
16 Fe 16d 18 Fe 16d 4.18 .
16 Fe 16d 19 Fe 16d 4.18 .
16 Fe 16d 20 Fe 16d 4.83 .
16 Fe 16d 21 Fe 16d 2.41 .
16 Fe 16d 22 Fe 16d 2.41 .
16 Fe 16d 23 Fe 16d 4.18 .
16 Fe 16d 24 Fe 16d 4.83 .
17 Fe 16d 18 Fe 16d 2.41 .
17 Fe 16d 19 Fe 16d 2.41 .
17 Fe 16d 20 Fe 16d 4.18 .
17 Fe 16d 21 Fe 16d 4.83 .
17 Fe 16d 22 Fe 16d 2.41 .
17 Fe 16d 23 Fe 16d 4.18 .
17 Fe 16d 24 Fe 16d 2.41 .
18 Fe 16d 19 Fe 16d 4.18 .
18 Fe 16d 20 Fe 16d 2.41 .
18 Fe 16d 21 Fe 16d 2.41 .
18 Fe 16d 22 Fe 16d 4.83 .
18 Fe 16d 23 Fe 16d 2.41 .
18 Fe 16d 24 Fe 16d 4.18 .
19 Fe 16d 20 Fe 16d 2.41 .
19 Fe 16d 21 Fe 16d 4.18 .
19 Fe 16d 22 Fe 16d 2.41 .
19 Fe 16d 23 Fe 16d 4.83 .
19 Fe 16d 24 Fe 16d 2.41 .
20 Fe 16d 21 Fe 16d 2.41 .
20 Fe 16d 22 Fe 16d 4.18 .
20 Fe 16d 23 Fe 16d 2.41 .
20 Fe 16d 24 Fe 16d 4.83 .
21 Fe 16d 22 Fe 16d 2.41 .
21 Fe 16d 23 Fe 16d 2.41 .
21 Fe 16d 24 Fe 16d 4.18 .
22 Fe 16d 23 Fe 16d 4.18 .
22 Fe 16d 24 Fe 16d 2.41 .
23 Fe 16d 24 Fe 16d 2.41 .
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) = (10, 10, 10) 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-1077790
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