Material:

Nb2Fe

ID:

MMD-1054

Explore database:

Compounds with the same formula: Nb2Fe (1 entry 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

Nb2Fe

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)

7.4484

b (Å)

7.4484

c (Å)

7.4484

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

413.221

Density (g/cm3)

7.769

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

577.3 meV/atom

Formation energy above hull

660.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Nb2Fe

1 entry found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.12 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.05

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 -0.08 . .
2 Nb 16d 0.375000 0.125000 0.875000 -0.08 . .
3 Nb 16d 0.125000 0.875000 0.375000 -0.08 . .
4 Nb 16d 0.125000 0.125000 0.625000 -0.08 . .
5 Nb 16d 0.375000 0.375000 0.625000 -0.08 . .
6 Nb 16d 0.375000 0.625000 0.375000 -0.08 . .
7 Nb 16d 0.125000 0.375000 0.875000 -0.08 . .
8 Nb 16d 0.125000 0.625000 0.125000 -0.08 . .
9 Nb 16d 0.875000 0.875000 0.625000 -0.08 . .
10 Nb 16d 0.875000 0.125000 0.375000 -0.08 . .
11 Nb 16d 0.625000 0.875000 0.875000 -0.08 . .
12 Nb 16d 0.625000 0.125000 0.125000 -0.08 . .
13 Nb 16d 0.875000 0.375000 0.125000 -0.08 . .
14 Nb 16d 0.875000 0.625000 0.875000 -0.08 . .
15 Nb 16d 0.625000 0.375000 0.375000 -0.08 . .
16 Nb 16d 0.625000 0.625000 0.625000 -0.08 . .
17 Fe 8a 0.250000 0.750000 0.750000 2.84 . .
18 Fe 8a 0.000000 0.000000 0.000000 2.84 . .
19 Fe 8a 0.250000 0.250000 0.250000 2.84 . .
20 Fe 8a 0.000000 0.500000 0.500000 2.84 . .
21 Fe 8a 0.750000 0.750000 0.250000 2.84 . .
22 Fe 8a 0.500000 0.000000 0.500000 2.84 . .
23 Fe 8a 0.750000 0.250000 0.750000 2.84 . .
24 Fe 8a 0.500000 0.500000 0.000000 2.84 . .
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 2.63 .
1 Nb 16d 3 Nb 16d 2.63 .
1 Nb 16d 4 Nb 16d 4.56 .
1 Nb 16d 5 Nb 16d 5.27 .
1 Nb 16d 6 Nb 16d 2.63 .
1 Nb 16d 7 Nb 16d 4.56 .
1 Nb 16d 8 Nb 16d 2.63 .
1 Nb 16d 9 Nb 16d 5.27 .
1 Nb 16d 10 Nb 16d 4.56 .
1 Nb 16d 11 Nb 16d 2.63 .
1 Nb 16d 12 Nb 16d 2.63 .
1 Nb 16d 13 Nb 16d 5.27 .
1 Nb 16d 14 Nb 16d 4.56 .
1 Nb 16d 15 Nb 16d 4.56 .
1 Nb 16d 16 Nb 16d 4.56 .
1 Nb 16d 17 Fe 8a 3.09 .
1 Nb 16d 18 Fe 8a 3.09 .
1 Nb 16d 19 Fe 8a 3.09 .
1 Nb 16d 20 Fe 8a 4.84 .
1 Nb 16d 21 Fe 8a 3.09 .
1 Nb 16d 22 Fe 8a 3.09 .
1 Nb 16d 23 Fe 8a 4.84 .
1 Nb 16d 24 Fe 8a 3.09 .
2 Nb 16d 3 Nb 16d 4.56 .
2 Nb 16d 4 Nb 16d 2.63 .
2 Nb 16d 5 Nb 16d 2.63 .
2 Nb 16d 6 Nb 16d 5.27 .
2 Nb 16d 7 Nb 16d 2.63 .
2 Nb 16d 8 Nb 16d 4.56 .
2 Nb 16d 9 Nb 16d 4.56 .
2 Nb 16d 10 Nb 16d 5.27 .
2 Nb 16d 11 Nb 16d 2.63 .
2 Nb 16d 12 Nb 16d 2.63 .
2 Nb 16d 13 Nb 16d 4.56 .
2 Nb 16d 14 Nb 16d 5.27 .
2 Nb 16d 15 Nb 16d 4.56 .
2 Nb 16d 16 Nb 16d 4.56 .
2 Nb 16d 17 Fe 8a 3.09 .
2 Nb 16d 18 Fe 8a 3.09 .
2 Nb 16d 19 Fe 8a 3.09 .
2 Nb 16d 20 Fe 8a 4.84 .
2 Nb 16d 21 Fe 8a 4.84 .
2 Nb 16d 22 Fe 8a 3.09 .
2 Nb 16d 23 Fe 8a 3.09 .
2 Nb 16d 24 Fe 8a 3.09 .
3 Nb 16d 4 Nb 16d 2.63 .
3 Nb 16d 5 Nb 16d 4.56 .
3 Nb 16d 6 Nb 16d 2.63 .
3 Nb 16d 7 Nb 16d 5.27 .
3 Nb 16d 8 Nb 16d 2.63 .
3 Nb 16d 9 Nb 16d 2.63 .
3 Nb 16d 10 Nb 16d 2.63 .
3 Nb 16d 11 Nb 16d 5.27 .
3 Nb 16d 12 Nb 16d 4.56 .
3 Nb 16d 13 Nb 16d 4.56 .
3 Nb 16d 14 Nb 16d 4.56 .
3 Nb 16d 15 Nb 16d 5.27 .
3 Nb 16d 16 Nb 16d 4.56 .
3 Nb 16d 17 Fe 8a 3.09 .
3 Nb 16d 18 Fe 8a 3.09 .
3 Nb 16d 19 Fe 8a 3.09 .
3 Nb 16d 20 Fe 8a 3.09 .
3 Nb 16d 21 Fe 8a 3.09 .
3 Nb 16d 22 Fe 8a 3.09 .
3 Nb 16d 23 Fe 8a 4.84 .
3 Nb 16d 24 Fe 8a 4.84 .
4 Nb 16d 5 Nb 16d 2.63 .
4 Nb 16d 6 Nb 16d 4.56 .
4 Nb 16d 7 Nb 16d 2.63 .
4 Nb 16d 8 Nb 16d 5.27 .
4 Nb 16d 9 Nb 16d 2.63 .
4 Nb 16d 10 Nb 16d 2.63 .
4 Nb 16d 11 Nb 16d 4.56 .
4 Nb 16d 12 Nb 16d 5.27 .
4 Nb 16d 13 Nb 16d 4.56 .
4 Nb 16d 14 Nb 16d 4.56 .
4 Nb 16d 15 Nb 16d 4.56 .
4 Nb 16d 16 Nb 16d 5.27 .
4 Nb 16d 17 Fe 8a 3.09 .
4 Nb 16d 18 Fe 8a 3.09 .
4 Nb 16d 19 Fe 8a 3.09 .
4 Nb 16d 20 Fe 8a 3.09 .
4 Nb 16d 21 Fe 8a 4.84 .
4 Nb 16d 22 Fe 8a 3.09 .
4 Nb 16d 23 Fe 8a 3.09 .
4 Nb 16d 24 Fe 8a 4.84 .
5 Nb 16d 6 Nb 16d 2.63 .
5 Nb 16d 7 Nb 16d 2.63 .
5 Nb 16d 8 Nb 16d 4.56 .
5 Nb 16d 9 Nb 16d 5.27 .
5 Nb 16d 10 Nb 16d 4.56 .
5 Nb 16d 11 Nb 16d 4.56 .
5 Nb 16d 12 Nb 16d 4.56 .
5 Nb 16d 13 Nb 16d 5.27 .
5 Nb 16d 14 Nb 16d 4.56 .
5 Nb 16d 15 Nb 16d 2.63 .
5 Nb 16d 16 Nb 16d 2.63 .
5 Nb 16d 17 Fe 8a 3.09 .
5 Nb 16d 18 Fe 8a 4.84 .
5 Nb 16d 19 Fe 8a 3.09 .
5 Nb 16d 20 Fe 8a 3.09 .
5 Nb 16d 21 Fe 8a 4.84 .
5 Nb 16d 22 Fe 8a 3.09 .
5 Nb 16d 23 Fe 8a 3.09 .
5 Nb 16d 24 Fe 8a 3.09 .
6 Nb 16d 7 Nb 16d 4.56 .
6 Nb 16d 8 Nb 16d 2.63 .
6 Nb 16d 9 Nb 16d 4.56 .
6 Nb 16d 10 Nb 16d 5.27 .
6 Nb 16d 11 Nb 16d 4.56 .
6 Nb 16d 12 Nb 16d 4.56 .
6 Nb 16d 13 Nb 16d 4.56 .
6 Nb 16d 14 Nb 16d 5.27 .
6 Nb 16d 15 Nb 16d 2.63 .
6 Nb 16d 16 Nb 16d 2.63 .
6 Nb 16d 17 Fe 8a 3.09 .
6 Nb 16d 18 Fe 8a 4.84 .
6 Nb 16d 19 Fe 8a 3.09 .
6 Nb 16d 20 Fe 8a 3.09 .
6 Nb 16d 21 Fe 8a 3.09 .
6 Nb 16d 22 Fe 8a 3.09 .
6 Nb 16d 23 Fe 8a 4.84 .
6 Nb 16d 24 Fe 8a 3.09 .
7 Nb 16d 8 Nb 16d 2.63 .
7 Nb 16d 9 Nb 16d 4.56 .
7 Nb 16d 10 Nb 16d 4.56 .
7 Nb 16d 11 Nb 16d 5.27 .
7 Nb 16d 12 Nb 16d 4.56 .
7 Nb 16d 13 Nb 16d 2.63 .
7 Nb 16d 14 Nb 16d 2.63 .
7 Nb 16d 15 Nb 16d 5.27 .
7 Nb 16d 16 Nb 16d 4.56 .
7 Nb 16d 17 Fe 8a 3.09 .
7 Nb 16d 18 Fe 8a 3.09 .
7 Nb 16d 19 Fe 8a 3.09 .
7 Nb 16d 20 Fe 8a 3.09 .
7 Nb 16d 21 Fe 8a 4.84 .
7 Nb 16d 22 Fe 8a 4.84 .
7 Nb 16d 23 Fe 8a 3.09 .
7 Nb 16d 24 Fe 8a 3.09 .
8 Nb 16d 9 Nb 16d 4.56 .
8 Nb 16d 10 Nb 16d 4.56 .
8 Nb 16d 11 Nb 16d 4.56 .
8 Nb 16d 12 Nb 16d 5.27 .
8 Nb 16d 13 Nb 16d 2.63 .
8 Nb 16d 14 Nb 16d 2.63 .
8 Nb 16d 15 Nb 16d 4.56 .
8 Nb 16d 16 Nb 16d 5.27 .
8 Nb 16d 17 Fe 8a 3.09 .
8 Nb 16d 18 Fe 8a 3.09 .
8 Nb 16d 19 Fe 8a 3.09 .
8 Nb 16d 20 Fe 8a 3.09 .
8 Nb 16d 21 Fe 8a 3.09 .
8 Nb 16d 22 Fe 8a 4.84 .
8 Nb 16d 23 Fe 8a 4.84 .
8 Nb 16d 24 Fe 8a 3.09 .
9 Nb 16d 10 Nb 16d 2.63 .
9 Nb 16d 11 Nb 16d 2.63 .
9 Nb 16d 12 Nb 16d 4.56 .
9 Nb 16d 13 Nb 16d 5.27 .
9 Nb 16d 14 Nb 16d 2.63 .
9 Nb 16d 15 Nb 16d 4.56 .
9 Nb 16d 16 Nb 16d 2.63 .
9 Nb 16d 17 Fe 8a 3.09 .
9 Nb 16d 18 Fe 8a 3.09 .
9 Nb 16d 19 Fe 8a 4.84 .
9 Nb 16d 20 Fe 8a 3.09 .
9 Nb 16d 21 Fe 8a 3.09 .
9 Nb 16d 22 Fe 8a 3.09 .
9 Nb 16d 23 Fe 8a 3.09 .
9 Nb 16d 24 Fe 8a 4.84 .
10 Nb 16d 11 Nb 16d 4.56 .
10 Nb 16d 12 Nb 16d 2.63 .
10 Nb 16d 13 Nb 16d 2.63 .
10 Nb 16d 14 Nb 16d 5.27 .
10 Nb 16d 15 Nb 16d 2.63 .
10 Nb 16d 16 Nb 16d 4.56 .
10 Nb 16d 17 Fe 8a 4.84 .
10 Nb 16d 18 Fe 8a 3.09 .
10 Nb 16d 19 Fe 8a 3.09 .
10 Nb 16d 20 Fe 8a 3.09 .
10 Nb 16d 21 Fe 8a 3.09 .
10 Nb 16d 22 Fe 8a 3.09 .
10 Nb 16d 23 Fe 8a 3.09 .
10 Nb 16d 24 Fe 8a 4.84 .
11 Nb 16d 12 Nb 16d 2.63 .
11 Nb 16d 13 Nb 16d 4.56 .
11 Nb 16d 14 Nb 16d 2.63 .
11 Nb 16d 15 Nb 16d 5.27 .
11 Nb 16d 16 Nb 16d 2.63 .
11 Nb 16d 17 Fe 8a 3.09 .
11 Nb 16d 18 Fe 8a 3.09 .
11 Nb 16d 19 Fe 8a 4.84 .
11 Nb 16d 20 Fe 8a 4.84 .
11 Nb 16d 21 Fe 8a 3.09 .
11 Nb 16d 22 Fe 8a 3.09 .
11 Nb 16d 23 Fe 8a 3.09 .
11 Nb 16d 24 Fe 8a 3.09 .
12 Nb 16d 13 Nb 16d 2.63 .
12 Nb 16d 14 Nb 16d 4.56 .
12 Nb 16d 15 Nb 16d 2.63 .
12 Nb 16d 16 Nb 16d 5.27 .
12 Nb 16d 17 Fe 8a 4.84 .
12 Nb 16d 18 Fe 8a 3.09 .
12 Nb 16d 19 Fe 8a 3.09 .
12 Nb 16d 20 Fe 8a 4.84 .
12 Nb 16d 21 Fe 8a 3.09 .
12 Nb 16d 22 Fe 8a 3.09 .
12 Nb 16d 23 Fe 8a 3.09 .
12 Nb 16d 24 Fe 8a 3.09 .
13 Nb 16d 14 Nb 16d 2.63 .
13 Nb 16d 15 Nb 16d 2.63 .
13 Nb 16d 16 Nb 16d 4.56 .
13 Nb 16d 17 Fe 8a 4.84 .
13 Nb 16d 18 Fe 8a 3.09 .
13 Nb 16d 19 Fe 8a 3.09 .
13 Nb 16d 20 Fe 8a 3.09 .
13 Nb 16d 21 Fe 8a 3.09 .
13 Nb 16d 22 Fe 8a 4.84 .
13 Nb 16d 23 Fe 8a 3.09 .
13 Nb 16d 24 Fe 8a 3.09 .
14 Nb 16d 15 Nb 16d 4.56 .
14 Nb 16d 16 Nb 16d 2.63 .
14 Nb 16d 17 Fe 8a 3.09 .
14 Nb 16d 18 Fe 8a 3.09 .
14 Nb 16d 19 Fe 8a 4.84 .
14 Nb 16d 20 Fe 8a 3.09 .
14 Nb 16d 21 Fe 8a 3.09 .
14 Nb 16d 22 Fe 8a 4.84 .
14 Nb 16d 23 Fe 8a 3.09 .
14 Nb 16d 24 Fe 8a 3.09 .
15 Nb 16d 16 Nb 16d 2.63 .
15 Nb 16d 17 Fe 8a 4.84 .
15 Nb 16d 18 Fe 8a 4.84 .
15 Nb 16d 19 Fe 8a 3.09 .
15 Nb 16d 20 Fe 8a 3.09 .
15 Nb 16d 21 Fe 8a 3.09 .
15 Nb 16d 22 Fe 8a 3.09 .
15 Nb 16d 23 Fe 8a 3.09 .
15 Nb 16d 24 Fe 8a 3.09 .
16 Nb 16d 17 Fe 8a 3.09 .
16 Nb 16d 18 Fe 8a 4.84 .
16 Nb 16d 19 Fe 8a 4.84 .
16 Nb 16d 20 Fe 8a 3.09 .
16 Nb 16d 21 Fe 8a 3.09 .
16 Nb 16d 22 Fe 8a 3.09 .
16 Nb 16d 23 Fe 8a 3.09 .
16 Nb 16d 24 Fe 8a 3.09 .
17 Fe 8a 18 Fe 8a 3.23 .
17 Fe 8a 19 Fe 8a 5.27 .
17 Fe 8a 20 Fe 8a 3.23 .
17 Fe 8a 21 Fe 8a 5.27 .
17 Fe 8a 22 Fe 8a 3.23 .
17 Fe 8a 23 Fe 8a 5.27 .
17 Fe 8a 24 Fe 8a 3.23 .
18 Fe 8a 19 Fe 8a 3.23 .
18 Fe 8a 20 Fe 8a 5.27 .
18 Fe 8a 21 Fe 8a 3.23 .
18 Fe 8a 22 Fe 8a 5.27 .
18 Fe 8a 23 Fe 8a 3.23 .
18 Fe 8a 24 Fe 8a 5.27 .
19 Fe 8a 20 Fe 8a 3.23 .
19 Fe 8a 21 Fe 8a 5.27 .
19 Fe 8a 22 Fe 8a 3.23 .
19 Fe 8a 23 Fe 8a 5.27 .
19 Fe 8a 24 Fe 8a 3.23 .
20 Fe 8a 21 Fe 8a 3.23 .
20 Fe 8a 22 Fe 8a 5.27 .
20 Fe 8a 23 Fe 8a 3.23 .
20 Fe 8a 24 Fe 8a 5.27 .
21 Fe 8a 22 Fe 8a 3.23 .
21 Fe 8a 23 Fe 8a 5.27 .
21 Fe 8a 24 Fe 8a 3.23 .
22 Fe 8a 23 Fe 8a 3.23 .
22 Fe 8a 24 Fe 8a 5.27 .
23 Fe 8a 24 Fe 8a 3.23 .
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) = (8, 8, 8) 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-1071283
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