Material:

V2FeSi

ID:

MMD-2204

Explore database:

Compounds with the same formula: V2FeSi (1 entry found)
Compounds with the same elements: V-Fe-Si (4 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

40

Hermann-Mauguin

Ama2

Hall

A 2 -2a

Point group

mm2

Structure data:

Normalized formula

V2FeSi

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)

4.5400

b (Å)

6.5221

c (Å)

6.5109

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

192.790

Density (g/cm3)

6.402

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-474.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: V2FeSi

1 entry found

Compounds with the same elements: V-Fe-Si

4 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 4a 0.998639 0.500000 0.500000 0.00 . .
2 V 4a 0.622191 0.382041 0.750000 0.00 . .
3 V 4a 0.622191 0.617959 0.250000 0.00 . .
4 V 4a 0.998639 0.500000 0.000000 0.00 . .
5 V 4b 0.498639 0.000000 0.500000 0.00 . .
6 V 4b 0.122191 0.882041 0.750000 0.00 . .
7 V 4b 0.122191 0.117959 0.250000 0.00 . .
8 V 4b 0.498639 0.000000 0.000000 0.00 . .
9 Fe 4b 0.877195 0.128712 0.750000 0.00 . .
10 Fe 4b 0.377195 0.371288 0.250000 0.00 . .
11 Fe 4b 0.377195 0.628712 0.750000 0.00 . .
12 Fe 4b 0.877195 0.871288 0.250000 0.00 . .
13 Si 4b 0.751975 0.244825 0.250000 -0.00 . .
14 Si 4b 0.751975 0.755175 0.750000 -0.00 . .
15 Si 4b 0.251975 0.744825 0.250000 -0.00 . .
16 Si 4b 0.251975 0.255175 0.750000 -0.00 . .
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 2.48 .
1 V 4a 3 V 4a 2.48 .
1 V 4a 4 V 4a 3.26 .
1 V 4a 5 V 4b 3.97 .
1 V 4a 6 V 4b 3.03 .
1 V 4a 7 V 4b 3.03 .
1 V 4a 8 V 4b 5.14 .
1 V 4a 9 Fe 4b 2.97 .
1 V 4a 10 Fe 4b 2.51 .
1 V 4a 11 Fe 4b 2.51 .
1 V 4a 12 Fe 4b 2.97 .
1 V 4a 13 Si 4b 2.58 .
1 V 4a 14 Si 4b 2.58 .
1 V 4a 15 Si 4b 2.55 .
1 V 4a 16 Si 4b 2.55 .
2 V 4a 3 V 4a 3.60 .
2 V 4a 4 V 4a 2.48 .
2 V 4a 5 V 4b 3.03 .
2 V 4a 6 V 4b 3.97 .
2 V 4a 7 V 4b 4.33 .
2 V 4a 8 V 4b 3.03 .
2 V 4a 9 Fe 4b 2.02 .
2 V 4a 10 Fe 4b 3.44 .
2 V 4a 11 Fe 4b 1.96 .
2 V 4a 12 Fe 4b 4.70 .
2 V 4a 13 Si 4b 3.43 .
2 V 4a 14 Si 4b 2.50 .
2 V 4a 15 Si 4b 4.36 .
2 V 4a 16 Si 4b 1.87 .
3 V 4a 4 V 4a 2.48 .
3 V 4a 5 V 4b 3.03 .
3 V 4a 6 V 4b 4.33 .
3 V 4a 7 V 4b 3.97 .
3 V 4a 8 V 4b 3.03 .
3 V 4a 9 Fe 4b 4.70 .
3 V 4a 10 Fe 4b 1.96 .
3 V 4a 11 Fe 4b 3.44 .
3 V 4a 12 Fe 4b 2.02 .
3 V 4a 13 Si 4b 2.50 .
3 V 4a 14 Si 4b 3.43 .
3 V 4a 15 Si 4b 1.87 .
3 V 4a 16 Si 4b 4.36 .
4 V 4a 5 V 4b 5.14 .
4 V 4a 6 V 4b 3.03 .
4 V 4a 7 V 4b 3.03 .
4 V 4a 8 V 4b 3.97 .
4 V 4a 9 Fe 4b 2.97 .
4 V 4a 10 Fe 4b 2.51 .
4 V 4a 11 Fe 4b 2.51 .
4 V 4a 12 Fe 4b 2.97 .
4 V 4a 13 Si 4b 2.58 .
4 V 4a 14 Si 4b 2.58 .
4 V 4a 15 Si 4b 2.55 .
4 V 4a 16 Si 4b 2.55 .
5 V 4b 6 V 4b 2.48 .
5 V 4b 7 V 4b 2.48 .
5 V 4b 8 V 4b 3.26 .
5 V 4b 9 Fe 4b 2.51 .
5 V 4b 10 Fe 4b 2.97 .
5 V 4b 11 Fe 4b 2.97 .
5 V 4b 12 Fe 4b 2.51 .
5 V 4b 13 Si 4b 2.55 .
5 V 4b 14 Si 4b 2.55 .
5 V 4b 15 Si 4b 2.58 .
5 V 4b 16 Si 4b 2.58 .
6 V 4b 7 V 4b 3.60 .
6 V 4b 8 V 4b 2.48 .
6 V 4b 9 Fe 4b 1.96 .
6 V 4b 10 Fe 4b 4.70 .
6 V 4b 11 Fe 4b 2.02 .
6 V 4b 12 Fe 4b 3.44 .
6 V 4b 13 Si 4b 4.36 .
6 V 4b 14 Si 4b 1.87 .
6 V 4b 15 Si 4b 3.43 .
6 V 4b 16 Si 4b 2.50 .
7 V 4b 8 V 4b 2.48 .
7 V 4b 9 Fe 4b 3.44 .
7 V 4b 10 Fe 4b 2.02 .
7 V 4b 11 Fe 4b 4.70 .
7 V 4b 12 Fe 4b 1.96 .
7 V 4b 13 Si 4b 1.87 .
7 V 4b 14 Si 4b 4.36 .
7 V 4b 15 Si 4b 2.50 .
7 V 4b 16 Si 4b 3.43 .
8 V 4b 9 Fe 4b 2.51 .
8 V 4b 10 Fe 4b 2.97 .
8 V 4b 11 Fe 4b 2.97 .
8 V 4b 12 Fe 4b 2.51 .
8 V 4b 13 Si 4b 2.55 .
8 V 4b 14 Si 4b 2.55 .
8 V 4b 15 Si 4b 2.58 .
8 V 4b 16 Si 4b 2.58 .
9 Fe 4b 10 Fe 4b 4.27 .
9 Fe 4b 11 Fe 4b 3.97 .
9 Fe 4b 12 Fe 4b 3.66 .
9 Fe 4b 13 Si 4b 3.39 .
9 Fe 4b 14 Si 4b 2.50 .
9 Fe 4b 15 Si 4b 4.45 .
9 Fe 4b 16 Si 4b 1.89 .
10 Fe 4b 11 Fe 4b 3.66 .
10 Fe 4b 12 Fe 4b 3.97 .
10 Fe 4b 13 Si 4b 1.89 .
10 Fe 4b 14 Si 4b 4.45 .
10 Fe 4b 15 Si 4b 2.50 .
10 Fe 4b 16 Si 4b 3.39 .
11 Fe 4b 12 Fe 4b 4.27 .
11 Fe 4b 13 Si 4b 4.45 .
11 Fe 4b 14 Si 4b 1.89 .
11 Fe 4b 15 Si 4b 3.39 .
11 Fe 4b 16 Si 4b 2.50 .
12 Fe 4b 13 Si 4b 2.50 .
12 Fe 4b 14 Si 4b 3.39 .
12 Fe 4b 15 Si 4b 1.89 .
12 Fe 4b 16 Si 4b 4.45 .
13 Si 4b 14 Si 4b 4.56 .
13 Si 4b 15 Si 4b 3.97 .
13 Si 4b 16 Si 4b 3.97 .
14 Si 4b 15 Si 4b 3.97 .
14 Si 4b 16 Si 4b 3.97 .
15 Si 4b 16 Si 4b 4.56 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-1216581
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