Material:

AlFe3

ID:

MMD-1179

Explore database:

Compounds with the same formula: AlFe3 (2 entries found)
Compounds with the same elements: Al-Fe (10 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

AlFe3

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)

5.7452

b (Å)

5.7452

c (Å)

5.7452

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.638

Density (g/cm3)

6.813

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-197.1 meV/atom

Formation energy above hull

3.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: AlFe3

2 entries found

Compounds with the same elements: Al-Fe

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.89 μB/cell

Averaged magnetic moment

1.49 μB/atom

Magnetic polarization, Js = μ0Ms

1.47 T (= 1169.8 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

<111>

Magnetic hardness parameter, κ

0.04

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 4a 0.000000 0.000000 0.000000 -0.08 . .
2 Al 4a 0.000000 0.500000 0.500000 -0.08 . .
3 Al 4a 0.500000 0.000000 0.500000 -0.08 . .
4 Al 4a 0.500000 0.500000 0.000000 -0.08 . .
5 Fe 4b 0.500000 0.000000 0.000000 2.41 . .
6 Fe 4b 0.750000 0.250000 0.750000 1.92 . .
7 Fe 4b 0.250000 0.750000 0.250000 1.92 . .
8 Fe 4b 0.500000 0.500000 0.500000 2.41 . .
9 Fe 8c 0.750000 0.750000 0.250000 1.92 . .
10 Fe 8c 0.250000 0.250000 0.750000 1.92 . .
11 Fe 8c 0.000000 0.000000 0.500000 2.41 . .
12 Fe 8c 0.250000 0.250000 0.250000 1.92 . .
13 Fe 8c 0.750000 0.750000 0.750000 1.92 . .
14 Fe 8c 0.000000 0.500000 0.000000 2.41 . .
15 Fe 8c 0.250000 0.750000 0.750000 1.92 . .
16 Fe 8c 0.750000 0.250000 0.250000 1.92 . .
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 Al 4a 2 Al 4a 4.06 .
1 Al 4a 3 Al 4a 4.06 .
1 Al 4a 4 Al 4a 4.06 .
1 Al 4a 5 Fe 4b 2.87 .
1 Al 4a 6 Fe 4b 2.49 .
1 Al 4a 7 Fe 4b 2.49 .
1 Al 4a 8 Fe 4b 4.98 .
1 Al 4a 9 Fe 8c 2.49 .
1 Al 4a 10 Fe 8c 2.49 .
1 Al 4a 11 Fe 8c 2.87 .
1 Al 4a 12 Fe 8c 2.49 .
1 Al 4a 13 Fe 8c 2.49 .
1 Al 4a 14 Fe 8c 2.87 .
1 Al 4a 15 Fe 8c 2.49 .
1 Al 4a 16 Fe 8c 2.49 .
2 Al 4a 3 Al 4a 4.06 .
2 Al 4a 4 Al 4a 4.06 .
2 Al 4a 5 Fe 4b 4.98 .
2 Al 4a 6 Fe 4b 2.49 .
2 Al 4a 7 Fe 4b 2.49 .
2 Al 4a 8 Fe 4b 2.87 .
2 Al 4a 9 Fe 8c 2.49 .
2 Al 4a 10 Fe 8c 2.49 .
2 Al 4a 11 Fe 8c 2.87 .
2 Al 4a 12 Fe 8c 2.49 .
2 Al 4a 13 Fe 8c 2.49 .
2 Al 4a 14 Fe 8c 2.87 .
2 Al 4a 15 Fe 8c 2.49 .
2 Al 4a 16 Fe 8c 2.49 .
3 Al 4a 4 Al 4a 4.06 .
3 Al 4a 5 Fe 4b 2.87 .
3 Al 4a 6 Fe 4b 2.49 .
3 Al 4a 7 Fe 4b 2.49 .
3 Al 4a 8 Fe 4b 2.87 .
3 Al 4a 9 Fe 8c 2.49 .
3 Al 4a 10 Fe 8c 2.49 .
3 Al 4a 11 Fe 8c 2.87 .
3 Al 4a 12 Fe 8c 2.49 .
3 Al 4a 13 Fe 8c 2.49 .
3 Al 4a 14 Fe 8c 4.98 .
3 Al 4a 15 Fe 8c 2.49 .
3 Al 4a 16 Fe 8c 2.49 .
4 Al 4a 5 Fe 4b 2.87 .
4 Al 4a 6 Fe 4b 2.49 .
4 Al 4a 7 Fe 4b 2.49 .
4 Al 4a 8 Fe 4b 2.87 .
4 Al 4a 9 Fe 8c 2.49 .
4 Al 4a 10 Fe 8c 2.49 .
4 Al 4a 11 Fe 8c 4.98 .
4 Al 4a 12 Fe 8c 2.49 .
4 Al 4a 13 Fe 8c 2.49 .
4 Al 4a 14 Fe 8c 2.87 .
4 Al 4a 15 Fe 8c 2.49 .
4 Al 4a 16 Fe 8c 2.49 .
5 Fe 4b 6 Fe 4b 2.49 .
5 Fe 4b 7 Fe 4b 2.49 .
5 Fe 4b 8 Fe 4b 4.06 .
5 Fe 4b 9 Fe 8c 2.49 .
5 Fe 4b 10 Fe 8c 2.49 .
5 Fe 4b 11 Fe 8c 4.06 .
5 Fe 4b 12 Fe 8c 2.49 .
5 Fe 4b 13 Fe 8c 2.49 .
5 Fe 4b 14 Fe 8c 4.06 .
5 Fe 4b 15 Fe 8c 2.49 .
5 Fe 4b 16 Fe 8c 2.49 .
6 Fe 4b 7 Fe 4b 4.98 .
6 Fe 4b 8 Fe 4b 2.49 .
6 Fe 4b 9 Fe 8c 4.06 .
6 Fe 4b 10 Fe 8c 2.87 .
6 Fe 4b 11 Fe 8c 2.49 .
6 Fe 4b 12 Fe 8c 4.06 .
6 Fe 4b 13 Fe 8c 2.87 .
6 Fe 4b 14 Fe 8c 2.49 .
6 Fe 4b 15 Fe 8c 4.06 .
6 Fe 4b 16 Fe 8c 2.87 .
7 Fe 4b 8 Fe 4b 2.49 .
7 Fe 4b 9 Fe 8c 2.87 .
7 Fe 4b 10 Fe 8c 4.06 .
7 Fe 4b 11 Fe 8c 2.49 .
7 Fe 4b 12 Fe 8c 2.87 .
7 Fe 4b 13 Fe 8c 4.06 .
7 Fe 4b 14 Fe 8c 2.49 .
7 Fe 4b 15 Fe 8c 2.87 .
7 Fe 4b 16 Fe 8c 4.06 .
8 Fe 4b 9 Fe 8c 2.49 .
8 Fe 4b 10 Fe 8c 2.49 .
8 Fe 4b 11 Fe 8c 4.06 .
8 Fe 4b 12 Fe 8c 2.49 .
8 Fe 4b 13 Fe 8c 2.49 .
8 Fe 4b 14 Fe 8c 4.06 .
8 Fe 4b 15 Fe 8c 2.49 .
8 Fe 4b 16 Fe 8c 2.49 .
9 Fe 8c 10 Fe 8c 4.98 .
9 Fe 8c 11 Fe 8c 2.49 .
9 Fe 8c 12 Fe 8c 4.06 .
9 Fe 8c 13 Fe 8c 2.87 .
9 Fe 8c 14 Fe 8c 2.49 .
9 Fe 8c 15 Fe 8c 4.06 .
9 Fe 8c 16 Fe 8c 2.87 .
10 Fe 8c 11 Fe 8c 2.49 .
10 Fe 8c 12 Fe 8c 2.87 .
10 Fe 8c 13 Fe 8c 4.06 .
10 Fe 8c 14 Fe 8c 2.49 .
10 Fe 8c 15 Fe 8c 2.87 .
10 Fe 8c 16 Fe 8c 4.06 .
11 Fe 8c 12 Fe 8c 2.49 .
11 Fe 8c 13 Fe 8c 2.49 .
11 Fe 8c 14 Fe 8c 4.06 .
11 Fe 8c 15 Fe 8c 2.49 .
11 Fe 8c 16 Fe 8c 2.49 .
12 Fe 8c 13 Fe 8c 4.98 .
12 Fe 8c 14 Fe 8c 2.49 .
12 Fe 8c 15 Fe 8c 4.06 .
12 Fe 8c 16 Fe 8c 2.87 .
13 Fe 8c 14 Fe 8c 2.49 .
13 Fe 8c 15 Fe 8c 2.87 .
13 Fe 8c 16 Fe 8c 4.06 .
14 Fe 8c 15 Fe 8c 2.49 .
14 Fe 8c 16 Fe 8c 2.49 .
15 Fe 8c 16 Fe 8c 4.98 .
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-2018
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