Material:

NbFe3

ID:

MMD-1284

Explore database:

Compounds with the same formula: NbFe3 (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

NbFe3

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)

5.9176

b (Å)

5.9176

c (Å)

5.9176

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

207.221

Density (g/cm3)

8.348

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-68.4 meV/atom

Formation energy above hull

47.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbFe3

3 entries found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.65 μB/cell

Averaged magnetic moment

1.29 μB/atom

Magnetic polarization, Js = μ0Ms

1.16 T (= 923.1 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

0.06

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4a 0.000000 0.000000 0.000000 -0.33 . .
2 Nb 4a 0.000000 0.500000 0.500000 -0.33 . .
3 Nb 4a 0.500000 0.000000 0.500000 -0.33 . .
4 Nb 4a 0.500000 0.500000 0.000000 -0.33 . .
5 Fe 8c 0.750000 0.750000 0.750000 1.61 . .
6 Fe 8c 0.750000 0.250000 0.750000 1.61 . .
7 Fe 8c 0.000000 0.000000 0.500000 2.60 . .
8 Fe 8c 0.750000 0.250000 0.250000 1.61 . .
9 Fe 8c 0.750000 0.750000 0.250000 1.61 . .
10 Fe 8c 0.000000 0.500000 0.000000 2.60 . .
11 Fe 8c 0.250000 0.750000 0.250000 1.61 . .
12 Fe 8c 0.250000 0.250000 0.250000 1.61 . .
13 Fe 4b 0.500000 0.000000 0.000000 2.60 . .
14 Fe 4b 0.250000 0.250000 0.750000 1.61 . .
15 Fe 4b 0.250000 0.750000 0.750000 1.61 . .
16 Fe 4b 0.500000 0.500000 0.500000 2.60 . .
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 4a 2 Nb 4a 4.18 .
1 Nb 4a 3 Nb 4a 4.18 .
1 Nb 4a 4 Nb 4a 4.18 .
1 Nb 4a 5 Fe 8c 2.56 .
1 Nb 4a 6 Fe 8c 2.56 .
1 Nb 4a 7 Fe 8c 2.96 .
1 Nb 4a 8 Fe 8c 2.56 .
1 Nb 4a 9 Fe 8c 2.56 .
1 Nb 4a 10 Fe 8c 2.96 .
1 Nb 4a 11 Fe 8c 2.56 .
1 Nb 4a 12 Fe 8c 2.56 .
1 Nb 4a 13 Fe 4b 2.96 .
1 Nb 4a 14 Fe 4b 2.56 .
1 Nb 4a 15 Fe 4b 2.56 .
1 Nb 4a 16 Fe 4b 5.12 .
2 Nb 4a 3 Nb 4a 4.18 .
2 Nb 4a 4 Nb 4a 4.18 .
2 Nb 4a 5 Fe 8c 2.56 .
2 Nb 4a 6 Fe 8c 2.56 .
2 Nb 4a 7 Fe 8c 2.96 .
2 Nb 4a 8 Fe 8c 2.56 .
2 Nb 4a 9 Fe 8c 2.56 .
2 Nb 4a 10 Fe 8c 2.96 .
2 Nb 4a 11 Fe 8c 2.56 .
2 Nb 4a 12 Fe 8c 2.56 .
2 Nb 4a 13 Fe 4b 5.12 .
2 Nb 4a 14 Fe 4b 2.56 .
2 Nb 4a 15 Fe 4b 2.56 .
2 Nb 4a 16 Fe 4b 2.96 .
3 Nb 4a 4 Nb 4a 4.18 .
3 Nb 4a 5 Fe 8c 2.56 .
3 Nb 4a 6 Fe 8c 2.56 .
3 Nb 4a 7 Fe 8c 2.96 .
3 Nb 4a 8 Fe 8c 2.56 .
3 Nb 4a 9 Fe 8c 2.56 .
3 Nb 4a 10 Fe 8c 5.12 .
3 Nb 4a 11 Fe 8c 2.56 .
3 Nb 4a 12 Fe 8c 2.56 .
3 Nb 4a 13 Fe 4b 2.96 .
3 Nb 4a 14 Fe 4b 2.56 .
3 Nb 4a 15 Fe 4b 2.56 .
3 Nb 4a 16 Fe 4b 2.96 .
4 Nb 4a 5 Fe 8c 2.56 .
4 Nb 4a 6 Fe 8c 2.56 .
4 Nb 4a 7 Fe 8c 5.12 .
4 Nb 4a 8 Fe 8c 2.56 .
4 Nb 4a 9 Fe 8c 2.56 .
4 Nb 4a 10 Fe 8c 2.96 .
4 Nb 4a 11 Fe 8c 2.56 .
4 Nb 4a 12 Fe 8c 2.56 .
4 Nb 4a 13 Fe 4b 2.96 .
4 Nb 4a 14 Fe 4b 2.56 .
4 Nb 4a 15 Fe 4b 2.56 .
4 Nb 4a 16 Fe 4b 2.96 .
5 Fe 8c 6 Fe 8c 2.96 .
5 Fe 8c 7 Fe 8c 2.56 .
5 Fe 8c 8 Fe 8c 4.18 .
5 Fe 8c 9 Fe 8c 2.96 .
5 Fe 8c 10 Fe 8c 2.56 .
5 Fe 8c 11 Fe 8c 4.18 .
5 Fe 8c 12 Fe 8c 5.12 .
5 Fe 8c 13 Fe 4b 2.56 .
5 Fe 8c 14 Fe 4b 4.18 .
5 Fe 8c 15 Fe 4b 2.96 .
5 Fe 8c 16 Fe 4b 2.56 .
6 Fe 8c 7 Fe 8c 2.56 .
6 Fe 8c 8 Fe 8c 2.96 .
6 Fe 8c 9 Fe 8c 4.18 .
6 Fe 8c 10 Fe 8c 2.56 .
6 Fe 8c 11 Fe 8c 5.12 .
6 Fe 8c 12 Fe 8c 4.18 .
6 Fe 8c 13 Fe 4b 2.56 .
6 Fe 8c 14 Fe 4b 2.96 .
6 Fe 8c 15 Fe 4b 4.18 .
6 Fe 8c 16 Fe 4b 2.56 .
7 Fe 8c 8 Fe 8c 2.56 .
7 Fe 8c 9 Fe 8c 2.56 .
7 Fe 8c 10 Fe 8c 4.18 .
7 Fe 8c 11 Fe 8c 2.56 .
7 Fe 8c 12 Fe 8c 2.56 .
7 Fe 8c 13 Fe 4b 4.18 .
7 Fe 8c 14 Fe 4b 2.56 .
7 Fe 8c 15 Fe 4b 2.56 .
7 Fe 8c 16 Fe 4b 4.18 .
8 Fe 8c 9 Fe 8c 2.96 .
8 Fe 8c 10 Fe 8c 2.56 .
8 Fe 8c 11 Fe 8c 4.18 .
8 Fe 8c 12 Fe 8c 2.96 .
8 Fe 8c 13 Fe 4b 2.56 .
8 Fe 8c 14 Fe 4b 4.18 .
8 Fe 8c 15 Fe 4b 5.12 .
8 Fe 8c 16 Fe 4b 2.56 .
9 Fe 8c 10 Fe 8c 2.56 .
9 Fe 8c 11 Fe 8c 2.96 .
9 Fe 8c 12 Fe 8c 4.18 .
9 Fe 8c 13 Fe 4b 2.56 .
9 Fe 8c 14 Fe 4b 5.12 .
9 Fe 8c 15 Fe 4b 4.18 .
9 Fe 8c 16 Fe 4b 2.56 .
10 Fe 8c 11 Fe 8c 2.56 .
10 Fe 8c 12 Fe 8c 2.56 .
10 Fe 8c 13 Fe 4b 4.18 .
10 Fe 8c 14 Fe 4b 2.56 .
10 Fe 8c 15 Fe 4b 2.56 .
10 Fe 8c 16 Fe 4b 4.18 .
11 Fe 8c 12 Fe 8c 2.96 .
11 Fe 8c 13 Fe 4b 2.56 .
11 Fe 8c 14 Fe 4b 4.18 .
11 Fe 8c 15 Fe 4b 2.96 .
11 Fe 8c 16 Fe 4b 2.56 .
12 Fe 8c 13 Fe 4b 2.56 .
12 Fe 8c 14 Fe 4b 2.96 .
12 Fe 8c 15 Fe 4b 4.18 .
12 Fe 8c 16 Fe 4b 2.56 .
13 Fe 4b 14 Fe 4b 2.56 .
13 Fe 4b 15 Fe 4b 2.56 .
13 Fe 4b 16 Fe 4b 4.18 .
14 Fe 4b 15 Fe 4b 2.96 .
14 Fe 4b 16 Fe 4b 2.56 .
15 Fe 4b 16 Fe 4b 2.56 .
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-999389
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