Material:

AlFe2

ID:

MMD-1217

Explore database:

Compounds with the same formula: AlFe2 (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

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

AlFe2

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)

6.7026

b (Å)

6.7026

c (Å)

6.7026

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

301.117

Density (g/cm3)

6.118

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-110.4 meV/atom

Formation energy above hull

133.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: AlFe2

2 entries found

Compounds with the same elements: Al-Fe

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.88 μB/cell

Averaged magnetic moment

1.16 μB/atom

Magnetic polarization, Js = μ0Ms

1.08 T (= 859.4 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 Al 8b 0.250000 0.750000 0.250000 -0.11 . .
2 Al 8b 0.500000 0.000000 0.000000 -0.11 . .
3 Al 8b 0.250000 0.250000 0.750000 -0.11 . .
4 Al 8b 0.500000 0.500000 0.500000 -0.11 . .
5 Al 8b 0.750000 0.750000 0.750000 -0.11 . .
6 Al 8b 0.000000 0.000000 0.500000 -0.11 . .
7 Al 8b 0.750000 0.250000 0.250000 -0.11 . .
8 Al 8b 0.000000 0.500000 0.000000 -0.11 . .
9 Fe 16c 0.875000 0.125000 0.875000 1.82 . .
10 Fe 16c 0.875000 0.875000 0.125000 1.82 . .
11 Fe 16c 0.625000 0.875000 0.375000 1.82 . .
12 Fe 16c 0.125000 0.125000 0.125000 1.82 . .
13 Fe 16c 0.875000 0.625000 0.375000 1.82 . .
14 Fe 16c 0.875000 0.375000 0.625000 1.82 . .
15 Fe 16c 0.625000 0.375000 0.875000 1.82 . .
16 Fe 16c 0.125000 0.625000 0.625000 1.82 . .
17 Fe 16c 0.375000 0.125000 0.375000 1.82 . .
18 Fe 16c 0.375000 0.875000 0.625000 1.82 . .
19 Fe 16c 0.125000 0.875000 0.875000 1.82 . .
20 Fe 16c 0.625000 0.125000 0.625000 1.82 . .
21 Fe 16c 0.375000 0.625000 0.875000 1.82 . .
22 Fe 16c 0.375000 0.375000 0.125000 1.82 . .
23 Fe 16c 0.125000 0.375000 0.375000 1.82 . .
24 Fe 16c 0.625000 0.625000 0.125000 1.82 . .
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 8b 2 Al 8b 2.90 .
1 Al 8b 3 Al 8b 4.74 .
1 Al 8b 4 Al 8b 2.90 .
1 Al 8b 5 Al 8b 4.74 .
1 Al 8b 6 Al 8b 2.90 .
1 Al 8b 7 Al 8b 4.74 .
1 Al 8b 8 Al 8b 2.90 .
1 Al 8b 9 Fe 16c 4.35 .
1 Al 8b 10 Fe 16c 2.78 .
1 Al 8b 11 Fe 16c 2.78 .
1 Al 8b 12 Fe 16c 2.78 .
1 Al 8b 13 Fe 16c 2.78 .
1 Al 8b 14 Fe 16c 4.35 .
1 Al 8b 15 Fe 16c 4.35 .
1 Al 8b 16 Fe 16c 2.78 .
1 Al 8b 17 Fe 16c 2.78 .
1 Al 8b 18 Fe 16c 2.78 .
1 Al 8b 19 Fe 16c 2.78 .
1 Al 8b 20 Fe 16c 4.35 .
1 Al 8b 21 Fe 16c 2.78 .
1 Al 8b 22 Fe 16c 2.78 .
1 Al 8b 23 Fe 16c 2.78 .
1 Al 8b 24 Fe 16c 2.78 .
2 Al 8b 3 Al 8b 2.90 .
2 Al 8b 4 Al 8b 4.74 .
2 Al 8b 5 Al 8b 2.90 .
2 Al 8b 6 Al 8b 4.74 .
2 Al 8b 7 Al 8b 2.90 .
2 Al 8b 8 Al 8b 4.74 .
2 Al 8b 9 Fe 16c 2.78 .
2 Al 8b 10 Fe 16c 2.78 .
2 Al 8b 11 Fe 16c 2.78 .
2 Al 8b 12 Fe 16c 2.78 .
2 Al 8b 13 Fe 16c 4.35 .
2 Al 8b 14 Fe 16c 4.35 .
2 Al 8b 15 Fe 16c 2.78 .
2 Al 8b 16 Fe 16c 4.35 .
2 Al 8b 17 Fe 16c 2.78 .
2 Al 8b 18 Fe 16c 2.78 .
2 Al 8b 19 Fe 16c 2.78 .
2 Al 8b 20 Fe 16c 2.78 .
2 Al 8b 21 Fe 16c 2.78 .
2 Al 8b 22 Fe 16c 2.78 .
2 Al 8b 23 Fe 16c 4.35 .
2 Al 8b 24 Fe 16c 2.78 .
3 Al 8b 4 Al 8b 2.90 .
3 Al 8b 5 Al 8b 4.74 .
3 Al 8b 6 Al 8b 2.90 .
3 Al 8b 7 Al 8b 4.74 .
3 Al 8b 8 Al 8b 2.90 .
3 Al 8b 9 Fe 16c 2.78 .
3 Al 8b 10 Fe 16c 4.35 .
3 Al 8b 11 Fe 16c 4.35 .
3 Al 8b 12 Fe 16c 2.78 .
3 Al 8b 13 Fe 16c 4.35 .
3 Al 8b 14 Fe 16c 2.78 .
3 Al 8b 15 Fe 16c 2.78 .
3 Al 8b 16 Fe 16c 2.78 .
3 Al 8b 17 Fe 16c 2.78 .
3 Al 8b 18 Fe 16c 2.78 .
3 Al 8b 19 Fe 16c 2.78 .
3 Al 8b 20 Fe 16c 2.78 .
3 Al 8b 21 Fe 16c 2.78 .
3 Al 8b 22 Fe 16c 2.78 .
3 Al 8b 23 Fe 16c 2.78 .
3 Al 8b 24 Fe 16c 4.35 .
4 Al 8b 5 Al 8b 2.90 .
4 Al 8b 6 Al 8b 4.74 .
4 Al 8b 7 Al 8b 2.90 .
4 Al 8b 8 Al 8b 4.74 .
4 Al 8b 9 Fe 16c 4.35 .
4 Al 8b 10 Fe 16c 4.35 .
4 Al 8b 11 Fe 16c 2.78 .
4 Al 8b 12 Fe 16c 4.35 .
4 Al 8b 13 Fe 16c 2.78 .
4 Al 8b 14 Fe 16c 2.78 .
4 Al 8b 15 Fe 16c 2.78 .
4 Al 8b 16 Fe 16c 2.78 .
4 Al 8b 17 Fe 16c 2.78 .
4 Al 8b 18 Fe 16c 2.78 .
4 Al 8b 19 Fe 16c 4.35 .
4 Al 8b 20 Fe 16c 2.78 .
4 Al 8b 21 Fe 16c 2.78 .
4 Al 8b 22 Fe 16c 2.78 .
4 Al 8b 23 Fe 16c 2.78 .
4 Al 8b 24 Fe 16c 2.78 .
5 Al 8b 6 Al 8b 2.90 .
5 Al 8b 7 Al 8b 4.74 .
5 Al 8b 8 Al 8b 2.90 .
5 Al 8b 9 Fe 16c 2.78 .
5 Al 8b 10 Fe 16c 2.78 .
5 Al 8b 11 Fe 16c 2.78 .
5 Al 8b 12 Fe 16c 4.35 .
5 Al 8b 13 Fe 16c 2.78 .
5 Al 8b 14 Fe 16c 2.78 .
5 Al 8b 15 Fe 16c 2.78 .
5 Al 8b 16 Fe 16c 2.78 .
5 Al 8b 17 Fe 16c 4.35 .
5 Al 8b 18 Fe 16c 2.78 .
5 Al 8b 19 Fe 16c 2.78 .
5 Al 8b 20 Fe 16c 2.78 .
5 Al 8b 21 Fe 16c 2.78 .
5 Al 8b 22 Fe 16c 4.35 .
5 Al 8b 23 Fe 16c 4.35 .
5 Al 8b 24 Fe 16c 2.78 .
6 Al 8b 7 Al 8b 2.90 .
6 Al 8b 8 Al 8b 4.74 .
6 Al 8b 9 Fe 16c 2.78 .
6 Al 8b 10 Fe 16c 2.78 .
6 Al 8b 11 Fe 16c 2.78 .
6 Al 8b 12 Fe 16c 2.78 .
6 Al 8b 13 Fe 16c 2.78 .
6 Al 8b 14 Fe 16c 2.78 .
6 Al 8b 15 Fe 16c 4.35 .
6 Al 8b 16 Fe 16c 2.78 .
6 Al 8b 17 Fe 16c 2.78 .
6 Al 8b 18 Fe 16c 2.78 .
6 Al 8b 19 Fe 16c 2.78 .
6 Al 8b 20 Fe 16c 2.78 .
6 Al 8b 21 Fe 16c 4.35 .
6 Al 8b 22 Fe 16c 4.35 .
6 Al 8b 23 Fe 16c 2.78 .
6 Al 8b 24 Fe 16c 4.35 .
7 Al 8b 8 Al 8b 2.90 .
7 Al 8b 9 Fe 16c 2.78 .
7 Al 8b 10 Fe 16c 2.78 .
7 Al 8b 11 Fe 16c 2.78 .
7 Al 8b 12 Fe 16c 2.78 .
7 Al 8b 13 Fe 16c 2.78 .
7 Al 8b 14 Fe 16c 2.78 .
7 Al 8b 15 Fe 16c 2.78 .
7 Al 8b 16 Fe 16c 4.35 .
7 Al 8b 17 Fe 16c 2.78 .
7 Al 8b 18 Fe 16c 4.35 .
7 Al 8b 19 Fe 16c 4.35 .
7 Al 8b 20 Fe 16c 2.78 .
7 Al 8b 21 Fe 16c 4.35 .
7 Al 8b 22 Fe 16c 2.78 .
7 Al 8b 23 Fe 16c 2.78 .
7 Al 8b 24 Fe 16c 2.78 .
8 Al 8b 9 Fe 16c 2.78 .
8 Al 8b 10 Fe 16c 2.78 .
8 Al 8b 11 Fe 16c 4.35 .
8 Al 8b 12 Fe 16c 2.78 .
8 Al 8b 13 Fe 16c 2.78 .
8 Al 8b 14 Fe 16c 2.78 .
8 Al 8b 15 Fe 16c 2.78 .
8 Al 8b 16 Fe 16c 2.78 .
8 Al 8b 17 Fe 16c 4.35 .
8 Al 8b 18 Fe 16c 4.35 .
8 Al 8b 19 Fe 16c 2.78 .
8 Al 8b 20 Fe 16c 4.35 .
8 Al 8b 21 Fe 16c 2.78 .
8 Al 8b 22 Fe 16c 2.78 .
8 Al 8b 23 Fe 16c 2.78 .
8 Al 8b 24 Fe 16c 2.78 .
9 Fe 16c 10 Fe 16c 2.37 .
9 Fe 16c 11 Fe 16c 4.10 .
9 Fe 16c 12 Fe 16c 2.37 .
9 Fe 16c 13 Fe 16c 4.74 .
9 Fe 16c 14 Fe 16c 2.37 .
9 Fe 16c 15 Fe 16c 2.37 .
9 Fe 16c 16 Fe 16c 4.10 .
9 Fe 16c 17 Fe 16c 4.74 .
9 Fe 16c 18 Fe 16c 4.10 .
9 Fe 16c 19 Fe 16c 2.37 .
9 Fe 16c 20 Fe 16c 2.37 .
9 Fe 16c 21 Fe 16c 4.74 .
9 Fe 16c 22 Fe 16c 4.10 .
9 Fe 16c 23 Fe 16c 4.10 .
9 Fe 16c 24 Fe 16c 4.10 .
10 Fe 16c 11 Fe 16c 2.37 .
10 Fe 16c 12 Fe 16c 2.37 .
10 Fe 16c 13 Fe 16c 2.37 .
10 Fe 16c 14 Fe 16c 4.74 .
10 Fe 16c 15 Fe 16c 4.10 .
10 Fe 16c 16 Fe 16c 4.10 .
10 Fe 16c 17 Fe 16c 4.10 .
10 Fe 16c 18 Fe 16c 4.74 .
10 Fe 16c 19 Fe 16c 2.37 .
10 Fe 16c 20 Fe 16c 4.10 .
10 Fe 16c 21 Fe 16c 4.10 .
10 Fe 16c 22 Fe 16c 4.74 .
10 Fe 16c 23 Fe 16c 4.10 .
10 Fe 16c 24 Fe 16c 2.37 .
11 Fe 16c 12 Fe 16c 4.10 .
11 Fe 16c 13 Fe 16c 2.37 .
11 Fe 16c 14 Fe 16c 4.10 .
11 Fe 16c 15 Fe 16c 4.74 .
11 Fe 16c 16 Fe 16c 4.10 .
11 Fe 16c 17 Fe 16c 2.37 .
11 Fe 16c 18 Fe 16c 2.37 .
11 Fe 16c 19 Fe 16c 4.74 .
11 Fe 16c 20 Fe 16c 2.37 .
11 Fe 16c 21 Fe 16c 4.10 .
11 Fe 16c 22 Fe 16c 4.10 .
11 Fe 16c 23 Fe 16c 4.74 .
11 Fe 16c 24 Fe 16c 2.37 .
12 Fe 16c 13 Fe 16c 4.10 .
12 Fe 16c 14 Fe 16c 4.10 .
12 Fe 16c 15 Fe 16c 4.10 .
12 Fe 16c 16 Fe 16c 4.74 .
12 Fe 16c 17 Fe 16c 2.37 .
12 Fe 16c 18 Fe 16c 4.10 .
12 Fe 16c 19 Fe 16c 2.37 .
12 Fe 16c 20 Fe 16c 4.74 .
12 Fe 16c 21 Fe 16c 4.10 .
12 Fe 16c 22 Fe 16c 2.37 .
12 Fe 16c 23 Fe 16c 2.37 .
12 Fe 16c 24 Fe 16c 4.74 .
13 Fe 16c 14 Fe 16c 2.37 .
13 Fe 16c 15 Fe 16c 4.10 .
13 Fe 16c 16 Fe 16c 2.37 .
13 Fe 16c 17 Fe 16c 4.74 .
13 Fe 16c 18 Fe 16c 4.10 .
13 Fe 16c 19 Fe 16c 4.10 .
13 Fe 16c 20 Fe 16c 4.10 .
13 Fe 16c 21 Fe 16c 4.74 .
13 Fe 16c 22 Fe 16c 4.10 .
13 Fe 16c 23 Fe 16c 2.37 .
13 Fe 16c 24 Fe 16c 2.37 .
14 Fe 16c 15 Fe 16c 2.37 .
14 Fe 16c 16 Fe 16c 2.37 .
14 Fe 16c 17 Fe 16c 4.10 .
14 Fe 16c 18 Fe 16c 4.74 .
14 Fe 16c 19 Fe 16c 4.10 .
14 Fe 16c 20 Fe 16c 2.37 .
14 Fe 16c 21 Fe 16c 4.10 .
14 Fe 16c 22 Fe 16c 4.74 .
14 Fe 16c 23 Fe 16c 2.37 .
14 Fe 16c 24 Fe 16c 4.10 .
15 Fe 16c 16 Fe 16c 4.10 .
15 Fe 16c 17 Fe 16c 4.10 .
15 Fe 16c 18 Fe 16c 4.10 .
15 Fe 16c 19 Fe 16c 4.74 .
15 Fe 16c 20 Fe 16c 2.37 .
15 Fe 16c 21 Fe 16c 2.37 .
15 Fe 16c 22 Fe 16c 2.37 .
15 Fe 16c 23 Fe 16c 4.74 .
15 Fe 16c 24 Fe 16c 2.37 .
16 Fe 16c 17 Fe 16c 4.10 .
16 Fe 16c 18 Fe 16c 2.37 .
16 Fe 16c 19 Fe 16c 2.37 .
16 Fe 16c 20 Fe 16c 4.74 .
16 Fe 16c 21 Fe 16c 2.37 .
16 Fe 16c 22 Fe 16c 4.10 .
16 Fe 16c 23 Fe 16c 2.37 .
16 Fe 16c 24 Fe 16c 4.74 .
17 Fe 16c 18 Fe 16c 2.37 .
17 Fe 16c 19 Fe 16c 4.10 .
17 Fe 16c 20 Fe 16c 2.37 .
17 Fe 16c 21 Fe 16c 4.74 .
17 Fe 16c 22 Fe 16c 2.37 .
17 Fe 16c 23 Fe 16c 2.37 .
17 Fe 16c 24 Fe 16c 4.10 .
18 Fe 16c 19 Fe 16c 2.37 .
18 Fe 16c 20 Fe 16c 2.37 .
18 Fe 16c 21 Fe 16c 2.37 .
18 Fe 16c 22 Fe 16c 4.74 .
18 Fe 16c 23 Fe 16c 4.10 .
18 Fe 16c 24 Fe 16c 4.10 .
19 Fe 16c 20 Fe 16c 4.10 .
19 Fe 16c 21 Fe 16c 2.37 .
19 Fe 16c 22 Fe 16c 4.10 .
19 Fe 16c 23 Fe 16c 4.74 .
19 Fe 16c 24 Fe 16c 4.10 .
20 Fe 16c 21 Fe 16c 4.10 .
20 Fe 16c 22 Fe 16c 4.10 .
20 Fe 16c 23 Fe 16c 4.10 .
20 Fe 16c 24 Fe 16c 4.74 .
21 Fe 16c 22 Fe 16c 2.37 .
21 Fe 16c 23 Fe 16c 4.10 .
21 Fe 16c 24 Fe 16c 2.37 .
22 Fe 16c 23 Fe 16c 2.37 .
22 Fe 16c 24 Fe 16c 2.37 .
23 Fe 16c 24 Fe 16c 4.10 .
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-31184
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