Material:

AlVFe2

ID:

MMD-2271

Explore database:

Compounds with the same formula: AlVFe2 (3 entries found)
Compounds with the same elements: Al-V-Fe (3 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

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

AlVFe2

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.8506

b (Å)

5.8506

c (Å)

5.8506

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

200.267

Density (g/cm3)

6.289

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-143.8 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: AlVFe2

3 entries found

Compounds with the same elements: Al-V-Fe

3 entries found

Binary compounds in Al-V system

No entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in V-Fe system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.02 μB/cell

Averaged magnetic moment

0.88 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.07 MJ/m3 (= 0.09 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.38

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 4c 0.250000 0.250000 0.250000 -0.04 . .
2 Al 4c 0.750000 0.750000 0.250000 -0.04 . .
3 Al 4c 0.750000 0.250000 0.750000 -0.04 . .
4 Al 4c 0.250000 0.750000 0.750000 -0.04 . .
5 V 4b 0.000000 0.000000 0.500000 -0.51 . .
6 V 4b 0.500000 0.000000 0.000000 -0.51 . .
7 V 4b 0.000000 0.500000 0.000000 -0.51 . .
8 V 4b 0.500000 0.500000 0.500000 -0.51 . .
9 Fe 4a 0.000000 0.000000 0.000000 2.09 . .
10 Fe 4a 0.500000 0.500000 0.000000 2.09 . .
11 Fe 4a 0.500000 0.000000 0.500000 2.09 . .
12 Fe 4a 0.000000 0.500000 0.500000 2.09 . .
13 Fe 4d 0.250000 0.250000 0.750000 2.10 . .
14 Fe 4d 0.250000 0.750000 0.250000 2.10 . .
15 Fe 4d 0.750000 0.250000 0.250000 2.10 . .
16 Fe 4d 0.750000 0.750000 0.750000 2.10 . .
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 4c 2 Al 4c 4.14 .
1 Al 4c 3 Al 4c 4.14 .
1 Al 4c 4 Al 4c 4.14 .
1 Al 4c 5 V 4b 2.53 .
1 Al 4c 6 V 4b 2.53 .
1 Al 4c 7 V 4b 2.53 .
1 Al 4c 8 V 4b 2.53 .
1 Al 4c 9 Fe 4a 2.53 .
1 Al 4c 10 Fe 4a 2.53 .
1 Al 4c 11 Fe 4a 2.53 .
1 Al 4c 12 Fe 4a 2.53 .
1 Al 4c 13 Fe 4d 2.93 .
1 Al 4c 14 Fe 4d 2.93 .
1 Al 4c 15 Fe 4d 2.93 .
1 Al 4c 16 Fe 4d 5.07 .
2 Al 4c 3 Al 4c 4.14 .
2 Al 4c 4 Al 4c 4.14 .
2 Al 4c 5 V 4b 2.53 .
2 Al 4c 6 V 4b 2.53 .
2 Al 4c 7 V 4b 2.53 .
2 Al 4c 8 V 4b 2.53 .
2 Al 4c 9 Fe 4a 2.53 .
2 Al 4c 10 Fe 4a 2.53 .
2 Al 4c 11 Fe 4a 2.53 .
2 Al 4c 12 Fe 4a 2.53 .
2 Al 4c 13 Fe 4d 5.07 .
2 Al 4c 14 Fe 4d 2.93 .
2 Al 4c 15 Fe 4d 2.93 .
2 Al 4c 16 Fe 4d 2.93 .
3 Al 4c 4 Al 4c 4.14 .
3 Al 4c 5 V 4b 2.53 .
3 Al 4c 6 V 4b 2.53 .
3 Al 4c 7 V 4b 2.53 .
3 Al 4c 8 V 4b 2.53 .
3 Al 4c 9 Fe 4a 2.53 .
3 Al 4c 10 Fe 4a 2.53 .
3 Al 4c 11 Fe 4a 2.53 .
3 Al 4c 12 Fe 4a 2.53 .
3 Al 4c 13 Fe 4d 2.93 .
3 Al 4c 14 Fe 4d 5.07 .
3 Al 4c 15 Fe 4d 2.93 .
3 Al 4c 16 Fe 4d 2.93 .
4 Al 4c 5 V 4b 2.53 .
4 Al 4c 6 V 4b 2.53 .
4 Al 4c 7 V 4b 2.53 .
4 Al 4c 8 V 4b 2.53 .
4 Al 4c 9 Fe 4a 2.53 .
4 Al 4c 10 Fe 4a 2.53 .
4 Al 4c 11 Fe 4a 2.53 .
4 Al 4c 12 Fe 4a 2.53 .
4 Al 4c 13 Fe 4d 2.93 .
4 Al 4c 14 Fe 4d 2.93 .
4 Al 4c 15 Fe 4d 5.07 .
4 Al 4c 16 Fe 4d 2.93 .
5 V 4b 6 V 4b 4.14 .
5 V 4b 7 V 4b 4.14 .
5 V 4b 8 V 4b 4.14 .
5 V 4b 9 Fe 4a 2.93 .
5 V 4b 10 Fe 4a 5.07 .
5 V 4b 11 Fe 4a 2.93 .
5 V 4b 12 Fe 4a 2.93 .
5 V 4b 13 Fe 4d 2.53 .
5 V 4b 14 Fe 4d 2.53 .
5 V 4b 15 Fe 4d 2.53 .
5 V 4b 16 Fe 4d 2.53 .
6 V 4b 7 V 4b 4.14 .
6 V 4b 8 V 4b 4.14 .
6 V 4b 9 Fe 4a 2.93 .
6 V 4b 10 Fe 4a 2.93 .
6 V 4b 11 Fe 4a 2.93 .
6 V 4b 12 Fe 4a 5.07 .
6 V 4b 13 Fe 4d 2.53 .
6 V 4b 14 Fe 4d 2.53 .
6 V 4b 15 Fe 4d 2.53 .
6 V 4b 16 Fe 4d 2.53 .
7 V 4b 8 V 4b 4.14 .
7 V 4b 9 Fe 4a 2.93 .
7 V 4b 10 Fe 4a 2.93 .
7 V 4b 11 Fe 4a 5.07 .
7 V 4b 12 Fe 4a 2.93 .
7 V 4b 13 Fe 4d 2.53 .
7 V 4b 14 Fe 4d 2.53 .
7 V 4b 15 Fe 4d 2.53 .
7 V 4b 16 Fe 4d 2.53 .
8 V 4b 9 Fe 4a 5.07 .
8 V 4b 10 Fe 4a 2.93 .
8 V 4b 11 Fe 4a 2.93 .
8 V 4b 12 Fe 4a 2.93 .
8 V 4b 13 Fe 4d 2.53 .
8 V 4b 14 Fe 4d 2.53 .
8 V 4b 15 Fe 4d 2.53 .
8 V 4b 16 Fe 4d 2.53 .
9 Fe 4a 10 Fe 4a 4.14 .
9 Fe 4a 11 Fe 4a 4.14 .
9 Fe 4a 12 Fe 4a 4.14 .
9 Fe 4a 13 Fe 4d 2.53 .
9 Fe 4a 14 Fe 4d 2.53 .
9 Fe 4a 15 Fe 4d 2.53 .
9 Fe 4a 16 Fe 4d 2.53 .
10 Fe 4a 11 Fe 4a 4.14 .
10 Fe 4a 12 Fe 4a 4.14 .
10 Fe 4a 13 Fe 4d 2.53 .
10 Fe 4a 14 Fe 4d 2.53 .
10 Fe 4a 15 Fe 4d 2.53 .
10 Fe 4a 16 Fe 4d 2.53 .
11 Fe 4a 12 Fe 4a 4.14 .
11 Fe 4a 13 Fe 4d 2.53 .
11 Fe 4a 14 Fe 4d 2.53 .
11 Fe 4a 15 Fe 4d 2.53 .
11 Fe 4a 16 Fe 4d 2.53 .
12 Fe 4a 13 Fe 4d 2.53 .
12 Fe 4a 14 Fe 4d 2.53 .
12 Fe 4a 15 Fe 4d 2.53 .
12 Fe 4a 16 Fe 4d 2.53 .
13 Fe 4d 14 Fe 4d 4.14 .
13 Fe 4d 15 Fe 4d 4.14 .
13 Fe 4d 16 Fe 4d 4.14 .
14 Fe 4d 15 Fe 4d 4.14 .
14 Fe 4d 16 Fe 4d 4.14 .
15 Fe 4d 16 Fe 4d 4.14 .
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-1228804
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