NovoMag Database

Material:

VFe₂Si

ID:

MMD-2377

Explore database:

Compounds with the same formula: VFe₂Si (1 entry found)

Compounds with the same elements: V-Fe-Si (4 entries found)

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	VFe₂Si
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)	5.6263
b (Å)	5.6263
c (Å)	5.6263
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	178.102
Density (g/cm³)	7.113

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-483.5 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: VFe₂Si	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	Ferromagnetic
Total magnetic moment	3.23 μ_B/cell
Averaged magnetic moment	0.20 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.21 T (= 167.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	V	4a	0.000000	0.000000	0.000000	-0.08	.	.
2	V	4a	0.000000	0.500000	0.500000	-0.08	.	.
3	V	4a	0.500000	0.000000	0.500000	-0.08	.	.
4	V	4a	0.500000	0.500000	0.000000	-0.08	.	.
5	Fe	8c	0.250000	0.250000	0.250000	0.49	.	.
6	Fe	8c	0.250000	0.250000	0.750000	0.49	.	.
7	Fe	8c	0.250000	0.750000	0.750000	0.49	.	.
8	Fe	8c	0.250000	0.750000	0.250000	0.49	.	.
9	Fe	8c	0.750000	0.250000	0.750000	0.49	.	.
10	Fe	8c	0.750000	0.250000	0.250000	0.49	.	.
11	Fe	8c	0.750000	0.750000	0.250000	0.49	.	.
12	Fe	8c	0.750000	0.750000	0.750000	0.49	.	.
13	Si	4b	0.000000	0.000000	0.500000	-0.02	.	.
14	Si	4b	0.000000	0.500000	0.000000	-0.02	.	.
15	Si	4b	0.500000	0.000000	0.000000	-0.02	.	.
16	Si	4b	0.500000	0.500000	0.500000	-0.02	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	V	4a	2	V	4a	3.98	.
1	V	4a	3	V	4a	3.98	.
1	V	4a	4	V	4a	3.98	.
1	V	4a	5	Fe	8c	2.44	.
1	V	4a	6	Fe	8c	2.44	.
1	V	4a	7	Fe	8c	2.44	.
1	V	4a	8	Fe	8c	2.44	.
1	V	4a	9	Fe	8c	2.44	.
1	V	4a	10	Fe	8c	2.44	.
1	V	4a	11	Fe	8c	2.44	.
1	V	4a	12	Fe	8c	2.44	.
1	V	4a	13	Si	4b	2.81	.
1	V	4a	14	Si	4b	2.81	.
1	V	4a	15	Si	4b	2.81	.
1	V	4a	16	Si	4b	4.87	.
2	V	4a	3	V	4a	3.98	.
2	V	4a	4	V	4a	3.98	.
2	V	4a	5	Fe	8c	2.44	.
2	V	4a	6	Fe	8c	2.44	.
2	V	4a	7	Fe	8c	2.44	.
2	V	4a	8	Fe	8c	2.44	.
2	V	4a	9	Fe	8c	2.44	.
2	V	4a	10	Fe	8c	2.44	.
2	V	4a	11	Fe	8c	2.44	.
2	V	4a	12	Fe	8c	2.44	.
2	V	4a	13	Si	4b	2.81	.
2	V	4a	14	Si	4b	2.81	.
2	V	4a	15	Si	4b	4.87	.
2	V	4a	16	Si	4b	2.81	.
3	V	4a	4	V	4a	3.98	.
3	V	4a	5	Fe	8c	2.44	.
3	V	4a	6	Fe	8c	2.44	.
3	V	4a	7	Fe	8c	2.44	.
3	V	4a	8	Fe	8c	2.44	.
3	V	4a	9	Fe	8c	2.44	.
3	V	4a	10	Fe	8c	2.44	.
3	V	4a	11	Fe	8c	2.44	.
3	V	4a	12	Fe	8c	2.44	.
3	V	4a	13	Si	4b	2.81	.
3	V	4a	14	Si	4b	4.87	.
3	V	4a	15	Si	4b	2.81	.
3	V	4a	16	Si	4b	2.81	.
4	V	4a	5	Fe	8c	2.44	.
4	V	4a	6	Fe	8c	2.44	.
4	V	4a	7	Fe	8c	2.44	.
4	V	4a	8	Fe	8c	2.44	.
4	V	4a	9	Fe	8c	2.44	.
4	V	4a	10	Fe	8c	2.44	.
4	V	4a	11	Fe	8c	2.44	.
4	V	4a	12	Fe	8c	2.44	.
4	V	4a	13	Si	4b	4.87	.
4	V	4a	14	Si	4b	2.81	.
4	V	4a	15	Si	4b	2.81	.
4	V	4a	16	Si	4b	2.81	.
5	Fe	8c	6	Fe	8c	2.81	.
5	Fe	8c	7	Fe	8c	3.98	.
5	Fe	8c	8	Fe	8c	2.81	.
5	Fe	8c	9	Fe	8c	3.98	.
5	Fe	8c	10	Fe	8c	2.81	.
5	Fe	8c	11	Fe	8c	3.98	.
5	Fe	8c	12	Fe	8c	4.87	.
5	Fe	8c	13	Si	4b	2.44	.
5	Fe	8c	14	Si	4b	2.44	.
5	Fe	8c	15	Si	4b	2.44	.
5	Fe	8c	16	Si	4b	2.44	.
6	Fe	8c	7	Fe	8c	2.81	.
6	Fe	8c	8	Fe	8c	3.98	.
6	Fe	8c	9	Fe	8c	2.81	.
6	Fe	8c	10	Fe	8c	3.98	.
6	Fe	8c	11	Fe	8c	4.87	.
6	Fe	8c	12	Fe	8c	3.98	.
6	Fe	8c	13	Si	4b	2.44	.
6	Fe	8c	14	Si	4b	2.44	.
6	Fe	8c	15	Si	4b	2.44	.
6	Fe	8c	16	Si	4b	2.44	.
7	Fe	8c	8	Fe	8c	2.81	.
7	Fe	8c	9	Fe	8c	3.98	.
7	Fe	8c	10	Fe	8c	4.87	.
7	Fe	8c	11	Fe	8c	3.98	.
7	Fe	8c	12	Fe	8c	2.81	.
7	Fe	8c	13	Si	4b	2.44	.
7	Fe	8c	14	Si	4b	2.44	.
7	Fe	8c	15	Si	4b	2.44	.
7	Fe	8c	16	Si	4b	2.44	.
8	Fe	8c	9	Fe	8c	4.87	.
8	Fe	8c	10	Fe	8c	3.98	.
8	Fe	8c	11	Fe	8c	2.81	.
8	Fe	8c	12	Fe	8c	3.98	.
8	Fe	8c	13	Si	4b	2.44	.
8	Fe	8c	14	Si	4b	2.44	.
8	Fe	8c	15	Si	4b	2.44	.
8	Fe	8c	16	Si	4b	2.44	.
9	Fe	8c	10	Fe	8c	2.81	.
9	Fe	8c	11	Fe	8c	3.98	.
9	Fe	8c	12	Fe	8c	2.81	.
9	Fe	8c	13	Si	4b	2.44	.
9	Fe	8c	14	Si	4b	2.44	.
9	Fe	8c	15	Si	4b	2.44	.
9	Fe	8c	16	Si	4b	2.44	.
10	Fe	8c	11	Fe	8c	2.81	.
10	Fe	8c	12	Fe	8c	3.98	.
10	Fe	8c	13	Si	4b	2.44	.
10	Fe	8c	14	Si	4b	2.44	.
10	Fe	8c	15	Si	4b	2.44	.
10	Fe	8c	16	Si	4b	2.44	.
11	Fe	8c	12	Fe	8c	2.81	.
11	Fe	8c	13	Si	4b	2.44	.
11	Fe	8c	14	Si	4b	2.44	.
11	Fe	8c	15	Si	4b	2.44	.
11	Fe	8c	16	Si	4b	2.44	.
12	Fe	8c	13	Si	4b	2.44	.
12	Fe	8c	14	Si	4b	2.44	.
12	Fe	8c	15	Si	4b	2.44	.
12	Fe	8c	16	Si	4b	2.44	.
13	Si	4b	14	Si	4b	3.98	.
13	Si	4b	15	Si	4b	3.98	.
13	Si	4b	16	Si	4b	3.98	.
14	Si	4b	15	Si	4b	3.98	.
14	Si	4b	16	Si	4b	3.98	.
15	Si	4b	16	Si	4b	3.98	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

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)

Material:

VFe2Si

ID:

MMD-2377

Explore database:

Compounds with the same formula: VFe2Si (1 entry found)

Compounds with the same elements: V-Fe-Si (4 entries found)

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

VFe2Si

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)

5.6263

b (Å)

5.6263

c (Å)

5.6263

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.102

Density (g/cm3)

7.113

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-483.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: VFe2Si

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.23 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.21 T (= 167.1 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

VFe₂Si

Compounds with the same formula: VFe₂Si (1 entry found)

VFe₂Si

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: VFe₂Si

3.23 μ_B/cell

0.20 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.21 T (= 167.1 emu/cm³)

Curie temperature, T_C