Material:

Nb3Fe

ID:

MMD-1286

Explore database:

Compounds with the same formula: Nb3Fe (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

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Nb3Fe

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.3690

b (Å)

6.3690

c (Å)

6.3690

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

258.353

Density (g/cm3)

8.602

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

10.9 meV/atom

Formation energy above hull

73.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Nb3Fe

3 entries found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.03 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 8c 0.750000 0.750000 0.750000 -0.00 . .
2 Nb 8c 0.750000 0.250000 0.750000 -0.00 . .
3 Nb 8c 0.000000 0.000000 0.500000 0.00 . .
4 Nb 8c 0.750000 0.250000 0.250000 -0.00 . .
5 Nb 8c 0.750000 0.750000 0.250000 -0.00 . .
6 Nb 8c 0.000000 0.500000 0.000000 0.00 . .
7 Nb 8c 0.250000 0.750000 0.250000 -0.00 . .
8 Nb 8c 0.250000 0.250000 0.250000 -0.00 . .
9 Nb 4b 0.500000 0.000000 0.000000 0.00 . .
10 Nb 4b 0.250000 0.250000 0.750000 -0.00 . .
11 Nb 4b 0.250000 0.750000 0.750000 -0.00 . .
12 Nb 4b 0.500000 0.500000 0.500000 0.00 . .
13 Fe 4a 0.000000 0.000000 0.000000 0.02 . .
14 Fe 4a 0.000000 0.500000 0.500000 0.02 . .
15 Fe 4a 0.500000 0.000000 0.500000 0.02 . .
16 Fe 4a 0.500000 0.500000 0.000000 0.02 . .
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 8c 2 Nb 8c 3.18 .
1 Nb 8c 3 Nb 8c 2.76 .
1 Nb 8c 4 Nb 8c 4.50 .
1 Nb 8c 5 Nb 8c 3.18 .
1 Nb 8c 6 Nb 8c 2.76 .
1 Nb 8c 7 Nb 8c 4.50 .
1 Nb 8c 8 Nb 8c 5.52 .
1 Nb 8c 9 Nb 4b 2.76 .
1 Nb 8c 10 Nb 4b 4.50 .
1 Nb 8c 11 Nb 4b 3.18 .
1 Nb 8c 12 Nb 4b 2.76 .
1 Nb 8c 13 Fe 4a 2.76 .
1 Nb 8c 14 Fe 4a 2.76 .
1 Nb 8c 15 Fe 4a 2.76 .
1 Nb 8c 16 Fe 4a 2.76 .
2 Nb 8c 3 Nb 8c 2.76 .
2 Nb 8c 4 Nb 8c 3.18 .
2 Nb 8c 5 Nb 8c 4.50 .
2 Nb 8c 6 Nb 8c 2.76 .
2 Nb 8c 7 Nb 8c 5.52 .
2 Nb 8c 8 Nb 8c 4.50 .
2 Nb 8c 9 Nb 4b 2.76 .
2 Nb 8c 10 Nb 4b 3.18 .
2 Nb 8c 11 Nb 4b 4.50 .
2 Nb 8c 12 Nb 4b 2.76 .
2 Nb 8c 13 Fe 4a 2.76 .
2 Nb 8c 14 Fe 4a 2.76 .
2 Nb 8c 15 Fe 4a 2.76 .
2 Nb 8c 16 Fe 4a 2.76 .
3 Nb 8c 4 Nb 8c 2.76 .
3 Nb 8c 5 Nb 8c 2.76 .
3 Nb 8c 6 Nb 8c 4.50 .
3 Nb 8c 7 Nb 8c 2.76 .
3 Nb 8c 8 Nb 8c 2.76 .
3 Nb 8c 9 Nb 4b 4.50 .
3 Nb 8c 10 Nb 4b 2.76 .
3 Nb 8c 11 Nb 4b 2.76 .
3 Nb 8c 12 Nb 4b 4.50 .
3 Nb 8c 13 Fe 4a 3.18 .
3 Nb 8c 14 Fe 4a 3.18 .
3 Nb 8c 15 Fe 4a 3.18 .
3 Nb 8c 16 Fe 4a 5.52 .
4 Nb 8c 5 Nb 8c 3.18 .
4 Nb 8c 6 Nb 8c 2.76 .
4 Nb 8c 7 Nb 8c 4.50 .
4 Nb 8c 8 Nb 8c 3.18 .
4 Nb 8c 9 Nb 4b 2.76 .
4 Nb 8c 10 Nb 4b 4.50 .
4 Nb 8c 11 Nb 4b 5.52 .
4 Nb 8c 12 Nb 4b 2.76 .
4 Nb 8c 13 Fe 4a 2.76 .
4 Nb 8c 14 Fe 4a 2.76 .
4 Nb 8c 15 Fe 4a 2.76 .
4 Nb 8c 16 Fe 4a 2.76 .
5 Nb 8c 6 Nb 8c 2.76 .
5 Nb 8c 7 Nb 8c 3.18 .
5 Nb 8c 8 Nb 8c 4.50 .
5 Nb 8c 9 Nb 4b 2.76 .
5 Nb 8c 10 Nb 4b 5.52 .
5 Nb 8c 11 Nb 4b 4.50 .
5 Nb 8c 12 Nb 4b 2.76 .
5 Nb 8c 13 Fe 4a 2.76 .
5 Nb 8c 14 Fe 4a 2.76 .
5 Nb 8c 15 Fe 4a 2.76 .
5 Nb 8c 16 Fe 4a 2.76 .
6 Nb 8c 7 Nb 8c 2.76 .
6 Nb 8c 8 Nb 8c 2.76 .
6 Nb 8c 9 Nb 4b 4.50 .
6 Nb 8c 10 Nb 4b 2.76 .
6 Nb 8c 11 Nb 4b 2.76 .
6 Nb 8c 12 Nb 4b 4.50 .
6 Nb 8c 13 Fe 4a 3.18 .
6 Nb 8c 14 Fe 4a 3.18 .
6 Nb 8c 15 Fe 4a 5.52 .
6 Nb 8c 16 Fe 4a 3.18 .
7 Nb 8c 8 Nb 8c 3.18 .
7 Nb 8c 9 Nb 4b 2.76 .
7 Nb 8c 10 Nb 4b 4.50 .
7 Nb 8c 11 Nb 4b 3.18 .
7 Nb 8c 12 Nb 4b 2.76 .
7 Nb 8c 13 Fe 4a 2.76 .
7 Nb 8c 14 Fe 4a 2.76 .
7 Nb 8c 15 Fe 4a 2.76 .
7 Nb 8c 16 Fe 4a 2.76 .
8 Nb 8c 9 Nb 4b 2.76 .
8 Nb 8c 10 Nb 4b 3.18 .
8 Nb 8c 11 Nb 4b 4.50 .
8 Nb 8c 12 Nb 4b 2.76 .
8 Nb 8c 13 Fe 4a 2.76 .
8 Nb 8c 14 Fe 4a 2.76 .
8 Nb 8c 15 Fe 4a 2.76 .
8 Nb 8c 16 Fe 4a 2.76 .
9 Nb 4b 10 Nb 4b 2.76 .
9 Nb 4b 11 Nb 4b 2.76 .
9 Nb 4b 12 Nb 4b 4.50 .
9 Nb 4b 13 Fe 4a 3.18 .
9 Nb 4b 14 Fe 4a 5.52 .
9 Nb 4b 15 Fe 4a 3.18 .
9 Nb 4b 16 Fe 4a 3.18 .
10 Nb 4b 11 Nb 4b 3.18 .
10 Nb 4b 12 Nb 4b 2.76 .
10 Nb 4b 13 Fe 4a 2.76 .
10 Nb 4b 14 Fe 4a 2.76 .
10 Nb 4b 15 Fe 4a 2.76 .
10 Nb 4b 16 Fe 4a 2.76 .
11 Nb 4b 12 Nb 4b 2.76 .
11 Nb 4b 13 Fe 4a 2.76 .
11 Nb 4b 14 Fe 4a 2.76 .
11 Nb 4b 15 Fe 4a 2.76 .
11 Nb 4b 16 Fe 4a 2.76 .
12 Nb 4b 13 Fe 4a 5.52 .
12 Nb 4b 14 Fe 4a 3.18 .
12 Nb 4b 15 Fe 4a 3.18 .
12 Nb 4b 16 Fe 4a 3.18 .
13 Fe 4a 14 Fe 4a 4.50 .
13 Fe 4a 15 Fe 4a 4.50 .
13 Fe 4a 16 Fe 4a 4.50 .
14 Fe 4a 15 Fe 4a 4.50 .
14 Fe 4a 16 Fe 4a 4.50 .
15 Fe 4a 16 Fe 4a 4.50 .
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-999395
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