Material:

VFe4

ID:

MMD-1114

Explore database:

Compounds with the same formula: VFe4 (1 entry found)
Compounds with the same elements: V-Fe (7 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

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

VFe4

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8863

b (Å)

4.0303

c (Å)

20.1270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

234.131

Density (g/cm3)

7.782

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-49.3 meV/atom

Formation energy above hull

57.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: VFe4

1 entry found

Compounds with the same elements: V-Fe

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

31.74 μB/cell

Averaged magnetic moment

1.59 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.43 MJ/m3 (= 0.62 meV/cell)

Magnetic anisotropy constant, Kb-c

1.12 MJ/m3 (= 1.64 meV/cell)

Magnetic anisotropy constant, Kb-a

0.70 MJ/m3 (= 1.02 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.46

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 4a 0.000000 0.000000 0.000000 -0.38 . .
2 V 4a 0.500000 0.000000 0.500000 -0.38 . .
3 V 4a 0.500000 0.500000 0.000000 -0.38 . .
4 V 4a 0.000000 0.500000 0.500000 -0.38 . .
5 Fe 8i 0.000000 0.000000 0.199758 2.40 . .
6 Fe 8i 0.000000 0.000000 0.800242 2.40 . .
7 Fe 8i 0.500000 0.000000 0.699758 2.40 . .
8 Fe 8i 0.500000 0.000000 0.300242 2.40 . .
9 Fe 8i 0.500000 0.500000 0.199758 2.40 . .
10 Fe 8i 0.500000 0.500000 0.800242 2.40 . .
11 Fe 8i 0.000000 0.500000 0.699758 2.40 . .
12 Fe 8i 0.000000 0.500000 0.300242 2.40 . .
13 Fe 8i 0.000000 0.000000 0.399228 1.91 . .
14 Fe 8i 0.000000 0.000000 0.600772 1.91 . .
15 Fe 8i 0.500000 0.000000 0.899228 1.91 . .
16 Fe 8i 0.500000 0.000000 0.100772 1.91 . .
17 Fe 8i 0.500000 0.500000 0.399228 1.91 . .
18 Fe 8i 0.500000 0.500000 0.600772 1.91 . .
19 Fe 8i 0.000000 0.500000 0.899228 1.91 . .
20 Fe 8i 0.000000 0.500000 0.100772 1.91 . .
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 V 4a 2 V 4a 10.17 .
1 V 4a 3 V 4a 2.48 .
1 V 4a 4 V 4a 10.26 .
1 V 4a 5 Fe 8i 4.02 .
1 V 4a 6 Fe 8i 4.02 .
1 V 4a 7 Fe 8i 6.21 .
1 V 4a 8 Fe 8i 6.21 .
1 V 4a 9 Fe 8i 4.72 .
1 V 4a 10 Fe 8i 4.72 .
1 V 4a 11 Fe 8i 6.37 .
1 V 4a 12 Fe 8i 6.37 .
1 V 4a 13 Fe 8i 8.04 .
1 V 4a 14 Fe 8i 8.04 .
1 V 4a 15 Fe 8i 2.49 .
1 V 4a 16 Fe 8i 2.49 .
1 V 4a 17 Fe 8i 8.41 .
1 V 4a 18 Fe 8i 8.41 .
1 V 4a 19 Fe 8i 2.86 .
1 V 4a 20 Fe 8i 2.86 .
2 V 4a 3 V 4a 10.26 .
2 V 4a 4 V 4a 2.48 .
2 V 4a 5 Fe 8i 6.21 .
2 V 4a 6 Fe 8i 6.21 .
2 V 4a 7 Fe 8i 4.02 .
2 V 4a 8 Fe 8i 4.02 .
2 V 4a 9 Fe 8i 6.37 .
2 V 4a 10 Fe 8i 6.37 .
2 V 4a 11 Fe 8i 4.72 .
2 V 4a 12 Fe 8i 4.72 .
2 V 4a 13 Fe 8i 2.49 .
2 V 4a 14 Fe 8i 2.49 .
2 V 4a 15 Fe 8i 8.04 .
2 V 4a 16 Fe 8i 8.04 .
2 V 4a 17 Fe 8i 2.86 .
2 V 4a 18 Fe 8i 2.86 .
2 V 4a 19 Fe 8i 8.41 .
2 V 4a 20 Fe 8i 8.41 .
3 V 4a 4 V 4a 10.17 .
3 V 4a 5 Fe 8i 4.72 .
3 V 4a 6 Fe 8i 4.72 .
3 V 4a 7 Fe 8i 6.37 .
3 V 4a 8 Fe 8i 6.37 .
3 V 4a 9 Fe 8i 4.02 .
3 V 4a 10 Fe 8i 4.02 .
3 V 4a 11 Fe 8i 6.21 .
3 V 4a 12 Fe 8i 6.21 .
3 V 4a 13 Fe 8i 8.41 .
3 V 4a 14 Fe 8i 8.41 .
3 V 4a 15 Fe 8i 2.86 .
3 V 4a 16 Fe 8i 2.86 .
3 V 4a 17 Fe 8i 8.04 .
3 V 4a 18 Fe 8i 8.04 .
3 V 4a 19 Fe 8i 2.49 .
3 V 4a 20 Fe 8i 2.49 .
4 V 4a 5 Fe 8i 6.37 .
4 V 4a 6 Fe 8i 6.37 .
4 V 4a 7 Fe 8i 4.72 .
4 V 4a 8 Fe 8i 4.72 .
4 V 4a 9 Fe 8i 6.21 .
4 V 4a 10 Fe 8i 6.21 .
4 V 4a 11 Fe 8i 4.02 .
4 V 4a 12 Fe 8i 4.02 .
4 V 4a 13 Fe 8i 2.86 .
4 V 4a 14 Fe 8i 2.86 .
4 V 4a 15 Fe 8i 8.41 .
4 V 4a 16 Fe 8i 8.41 .
4 V 4a 17 Fe 8i 2.49 .
4 V 4a 18 Fe 8i 2.49 .
4 V 4a 19 Fe 8i 8.04 .
4 V 4a 20 Fe 8i 8.04 .
5 Fe 8i 6 Fe 8i 8.04 .
5 Fe 8i 7 Fe 8i 10.17 .
5 Fe 8i 8 Fe 8i 2.48 .
5 Fe 8i 9 Fe 8i 2.48 .
5 Fe 8i 10 Fe 8i 8.41 .
5 Fe 8i 11 Fe 8i 10.26 .
5 Fe 8i 12 Fe 8i 2.86 .
5 Fe 8i 13 Fe 8i 4.01 .
5 Fe 8i 14 Fe 8i 8.07 .
5 Fe 8i 15 Fe 8i 6.22 .
5 Fe 8i 16 Fe 8i 2.46 .
5 Fe 8i 17 Fe 8i 4.72 .
5 Fe 8i 18 Fe 8i 8.44 .
5 Fe 8i 19 Fe 8i 6.38 .
5 Fe 8i 20 Fe 8i 2.83 .
6 Fe 8i 7 Fe 8i 2.48 .
6 Fe 8i 8 Fe 8i 10.17 .
6 Fe 8i 9 Fe 8i 8.41 .
6 Fe 8i 10 Fe 8i 2.48 .
6 Fe 8i 11 Fe 8i 2.86 .
6 Fe 8i 12 Fe 8i 10.26 .
6 Fe 8i 13 Fe 8i 8.07 .
6 Fe 8i 14 Fe 8i 4.01 .
6 Fe 8i 15 Fe 8i 2.46 .
6 Fe 8i 16 Fe 8i 6.22 .
6 Fe 8i 17 Fe 8i 8.44 .
6 Fe 8i 18 Fe 8i 4.72 .
6 Fe 8i 19 Fe 8i 2.83 .
6 Fe 8i 20 Fe 8i 6.38 .
7 Fe 8i 8 Fe 8i 8.04 .
7 Fe 8i 9 Fe 8i 10.26 .
7 Fe 8i 10 Fe 8i 2.86 .
7 Fe 8i 11 Fe 8i 2.48 .
7 Fe 8i 12 Fe 8i 8.41 .
7 Fe 8i 13 Fe 8i 6.22 .
7 Fe 8i 14 Fe 8i 2.46 .
7 Fe 8i 15 Fe 8i 4.01 .
7 Fe 8i 16 Fe 8i 8.07 .
7 Fe 8i 17 Fe 8i 6.38 .
7 Fe 8i 18 Fe 8i 2.83 .
7 Fe 8i 19 Fe 8i 4.72 .
7 Fe 8i 20 Fe 8i 8.44 .
8 Fe 8i 9 Fe 8i 2.86 .
8 Fe 8i 10 Fe 8i 10.26 .
8 Fe 8i 11 Fe 8i 8.41 .
8 Fe 8i 12 Fe 8i 2.48 .
8 Fe 8i 13 Fe 8i 2.46 .
8 Fe 8i 14 Fe 8i 6.22 .
8 Fe 8i 15 Fe 8i 8.07 .
8 Fe 8i 16 Fe 8i 4.01 .
8 Fe 8i 17 Fe 8i 2.83 .
8 Fe 8i 18 Fe 8i 6.38 .
8 Fe 8i 19 Fe 8i 8.44 .
8 Fe 8i 20 Fe 8i 4.72 .
9 Fe 8i 10 Fe 8i 8.04 .
9 Fe 8i 11 Fe 8i 10.17 .
9 Fe 8i 12 Fe 8i 2.48 .
9 Fe 8i 13 Fe 8i 4.72 .
9 Fe 8i 14 Fe 8i 8.44 .
9 Fe 8i 15 Fe 8i 6.38 .
9 Fe 8i 16 Fe 8i 2.83 .
9 Fe 8i 17 Fe 8i 4.01 .
9 Fe 8i 18 Fe 8i 8.07 .
9 Fe 8i 19 Fe 8i 6.22 .
9 Fe 8i 20 Fe 8i 2.46 .
10 Fe 8i 11 Fe 8i 2.48 .
10 Fe 8i 12 Fe 8i 10.17 .
10 Fe 8i 13 Fe 8i 8.44 .
10 Fe 8i 14 Fe 8i 4.72 .
10 Fe 8i 15 Fe 8i 2.83 .
10 Fe 8i 16 Fe 8i 6.38 .
10 Fe 8i 17 Fe 8i 8.07 .
10 Fe 8i 18 Fe 8i 4.01 .
10 Fe 8i 19 Fe 8i 2.46 .
10 Fe 8i 20 Fe 8i 6.22 .
11 Fe 8i 12 Fe 8i 8.04 .
11 Fe 8i 13 Fe 8i 6.38 .
11 Fe 8i 14 Fe 8i 2.83 .
11 Fe 8i 15 Fe 8i 4.72 .
11 Fe 8i 16 Fe 8i 8.44 .
11 Fe 8i 17 Fe 8i 6.22 .
11 Fe 8i 18 Fe 8i 2.46 .
11 Fe 8i 19 Fe 8i 4.01 .
11 Fe 8i 20 Fe 8i 8.07 .
12 Fe 8i 13 Fe 8i 2.83 .
12 Fe 8i 14 Fe 8i 6.38 .
12 Fe 8i 15 Fe 8i 8.44 .
12 Fe 8i 16 Fe 8i 4.72 .
12 Fe 8i 17 Fe 8i 2.46 .
12 Fe 8i 18 Fe 8i 6.22 .
12 Fe 8i 19 Fe 8i 8.07 .
12 Fe 8i 20 Fe 8i 4.01 .
13 Fe 8i 14 Fe 8i 4.06 .
13 Fe 8i 15 Fe 8i 10.17 .
13 Fe 8i 16 Fe 8i 6.18 .
13 Fe 8i 17 Fe 8i 2.48 .
13 Fe 8i 18 Fe 8i 4.75 .
13 Fe 8i 19 Fe 8i 10.26 .
13 Fe 8i 20 Fe 8i 6.34 .
14 Fe 8i 15 Fe 8i 6.18 .
14 Fe 8i 16 Fe 8i 10.17 .
14 Fe 8i 17 Fe 8i 4.75 .
14 Fe 8i 18 Fe 8i 2.48 .
14 Fe 8i 19 Fe 8i 6.34 .
14 Fe 8i 20 Fe 8i 10.26 .
15 Fe 8i 16 Fe 8i 4.06 .
15 Fe 8i 17 Fe 8i 10.26 .
15 Fe 8i 18 Fe 8i 6.34 .
15 Fe 8i 19 Fe 8i 2.48 .
15 Fe 8i 20 Fe 8i 4.75 .
16 Fe 8i 17 Fe 8i 6.34 .
16 Fe 8i 18 Fe 8i 10.26 .
16 Fe 8i 19 Fe 8i 4.75 .
16 Fe 8i 20 Fe 8i 2.48 .
17 Fe 8i 18 Fe 8i 4.06 .
17 Fe 8i 19 Fe 8i 10.17 .
17 Fe 8i 20 Fe 8i 6.18 .
18 Fe 8i 19 Fe 8i 6.18 .
18 Fe 8i 20 Fe 8i 10.17 .
19 Fe 8i 20 Fe 8i 4.06 .
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) = (22, 16, 4) 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-1216329
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