NovoMag Database

Material:

VFe₃

ID:

MMD-1116

Explore database:

Compounds with the same formula: VFe₃ (2 entries found)

Compounds with the same elements: V-Fe (7 entries found)

Space group:

Crystal system	orthorhombic
Space group number	65
Hermann-Mauguin	Cmmm
Hall	-C 2 2
Point group	mmm

Structure data:

Normalized formula	VFe₃
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.9220
b (Å)	4.0238
c (Å)	8.0314
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	94.430
Density (g/cm³)	7.684

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-60.9 meV/atom
Formation energy above hull	73.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: VFe₃	2 entries found
Compounds with the same elements: V-Fe	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.46 μ_B/cell
Averaged magnetic moment	1.43 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.41 T (= 1122.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.40 MJ/m³ (= 0.23 meV/cell)
Magnetic anisotropy constant, K^b-c	1.33 MJ/m³ (= 0.79 meV/cell)
Magnetic anisotropy constant, K^b-a	0.93 MJ/m³ (= 0.55 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.50

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	2b	0.000000	0.500000	0.000000	-0.37	.	.
2	V	2b	0.500000	0.000000	0.000000	-0.37	.	.
3	Fe	4k	0.000000	0.000000	0.252987	1.97	.	.
4	Fe	4k	0.500000	0.500000	0.747013	1.97	.	.
5	Fe	4k	0.500000	0.500000	0.252987	1.97	.	.
6	Fe	4k	0.000000	0.000000	0.747013	1.97	.	.
7	Fe	2c	0.000000	0.500000	0.500000	2.41	.	.
8	Fe	2c	0.500000	0.000000	0.500000	2.41	.	.

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	2b	2	V	2b	2.49	.
1	V	2b	3	Fe	4k	2.86	.
1	V	2b	4	Fe	4k	2.50	.
1	V	2b	5	Fe	4k	2.50	.
1	V	2b	6	Fe	4k	2.86	.
1	V	2b	7	Fe	2c	4.02	.
1	V	2b	8	Fe	2c	4.72	.
2	V	2b	3	Fe	4k	2.50	.
2	V	2b	4	Fe	4k	2.86	.
2	V	2b	5	Fe	4k	2.86	.
2	V	2b	6	Fe	4k	2.50	.
2	V	2b	7	Fe	2c	4.72	.
2	V	2b	8	Fe	2c	4.02	.
3	Fe	4k	4	Fe	4k	4.68	.
3	Fe	4k	5	Fe	4k	2.49	.
3	Fe	4k	6	Fe	4k	3.97	.
3	Fe	4k	7	Fe	2c	2.83	.
3	Fe	4k	8	Fe	2c	2.46	.
4	Fe	4k	5	Fe	4k	3.97	.
4	Fe	4k	6	Fe	4k	2.49	.
4	Fe	4k	7	Fe	2c	2.46	.
4	Fe	4k	8	Fe	2c	2.83	.
5	Fe	4k	6	Fe	4k	4.68	.
5	Fe	4k	7	Fe	2c	2.46	.
5	Fe	4k	8	Fe	2c	2.83	.
6	Fe	4k	7	Fe	2c	2.83	.
6	Fe	4k	8	Fe	2c	2.46	.
7	Fe	2c	8	Fe	2c	2.49	.

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:

Individual exchange 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, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

VFe3

ID:

MMD-1116

Explore database:

Compounds with the same formula: VFe3 (2 entries found)

Compounds with the same elements: V-Fe (7 entries found)

Space group:

Crystal system

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

VFe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.9220

b (Å)

4.0238

c (Å)

8.0314

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.430

Density (g/cm3)

7.684

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-60.9 meV/atom

Formation energy above hull

73.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: VFe3

2 entries found

Compounds with the same elements: V-Fe

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.46 μB/cell

Averaged magnetic moment

1.43 μB/atom

Magnetic polarization, Js = μ0Ms

1.41 T (= 1122.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.40 MJ/m3 (= 0.23 meV/cell)

Magnetic anisotropy constant, Kb-c

1.33 MJ/m3 (= 0.79 meV/cell)

Magnetic anisotropy constant, Kb-a

0.93 MJ/m3 (= 0.55 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.50

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

Site-resolved magnetic moments:

VFe₃

Compounds with the same formula: VFe₃ (2 entries found)

VFe₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: VFe₃

11.46 μ_B/cell

1.43 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.41 T (= 1122.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.40 MJ/m³ (= 0.23 meV/cell)

Magnetic anisotropy constant, K^b-c

1.33 MJ/m³ (= 0.79 meV/cell)

Magnetic anisotropy constant, K^b-a

0.93 MJ/m³ (= 0.55 meV/cell)