NovoMag Database

Material:

V₂CrFe

ID:

MMD-2428

Explore database:

Compounds with the same formula: V₂CrFe (1 entry found)

Compounds with the same elements: V-Cr-Fe (3 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	V₂CrFe
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)	5.7445
b (Å)	5.7445
c (Å)	5.7445
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	189.567
Density (g/cm³)	7.348

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-165.9 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: V₂CrFe	1 entry found
Compounds with the same elements: V-Cr-Fe	3 entries found
Binary compounds in V-Cr system	3 entries found
Binary compounds in V-Fe system	7 entries found
Binary compounds in Cr-Fe system	8 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	V	8c	0.750000	0.250000	0.250000	-0.00	.	.
2	V	8c	0.750000	0.250000	0.750000	-0.00	.	.
3	V	8c	0.750000	0.750000	0.750000	-0.00	.	.
4	V	8c	0.750000	0.750000	0.250000	-0.00	.	.
5	V	8c	0.250000	0.250000	0.750000	-0.00	.	.
6	V	8c	0.250000	0.250000	0.250000	-0.00	.	.
7	V	8c	0.250000	0.750000	0.250000	-0.00	.	.
8	V	8c	0.250000	0.750000	0.750000	-0.00	.	.
9	Cr	4b	0.500000	0.500000	0.500000	0.00	.	.
10	Cr	4b	0.500000	0.000000	0.000000	0.00	.	.
11	Cr	4b	0.000000	0.500000	0.000000	0.00	.	.
12	Cr	4b	0.000000	0.000000	0.500000	0.00	.	.
13	Fe	4a	0.000000	0.000000	0.000000	0.00	.	.
14	Fe	4a	0.000000	0.500000	0.500000	0.00	.	.
15	Fe	4a	0.500000	0.000000	0.500000	0.00	.	.
16	Fe	4a	0.500000	0.500000	0.000000	0.00	.	.

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	8c	2	V	8c	2.87	.
1	V	8c	3	V	8c	4.06	.
1	V	8c	4	V	8c	2.87	.
1	V	8c	5	V	8c	4.06	.
1	V	8c	6	V	8c	2.87	.
1	V	8c	7	V	8c	4.06	.
1	V	8c	8	V	8c	4.97	.
1	V	8c	9	Cr	4b	2.49	.
1	V	8c	10	Cr	4b	2.49	.
1	V	8c	11	Cr	4b	2.49	.
1	V	8c	12	Cr	4b	2.49	.
1	V	8c	13	Fe	4a	2.49	.
1	V	8c	14	Fe	4a	2.49	.
1	V	8c	15	Fe	4a	2.49	.
1	V	8c	16	Fe	4a	2.49	.
2	V	8c	3	V	8c	2.87	.
2	V	8c	4	V	8c	4.06	.
2	V	8c	5	V	8c	2.87	.
2	V	8c	6	V	8c	4.06	.
2	V	8c	7	V	8c	4.97	.
2	V	8c	8	V	8c	4.06	.
2	V	8c	9	Cr	4b	2.49	.
2	V	8c	10	Cr	4b	2.49	.
2	V	8c	11	Cr	4b	2.49	.
2	V	8c	12	Cr	4b	2.49	.
2	V	8c	13	Fe	4a	2.49	.
2	V	8c	14	Fe	4a	2.49	.
2	V	8c	15	Fe	4a	2.49	.
2	V	8c	16	Fe	4a	2.49	.
3	V	8c	4	V	8c	2.87	.
3	V	8c	5	V	8c	4.06	.
3	V	8c	6	V	8c	4.97	.
3	V	8c	7	V	8c	4.06	.
3	V	8c	8	V	8c	2.87	.
3	V	8c	9	Cr	4b	2.49	.
3	V	8c	10	Cr	4b	2.49	.
3	V	8c	11	Cr	4b	2.49	.
3	V	8c	12	Cr	4b	2.49	.
3	V	8c	13	Fe	4a	2.49	.
3	V	8c	14	Fe	4a	2.49	.
3	V	8c	15	Fe	4a	2.49	.
3	V	8c	16	Fe	4a	2.49	.
4	V	8c	5	V	8c	4.97	.
4	V	8c	6	V	8c	4.06	.
4	V	8c	7	V	8c	2.87	.
4	V	8c	8	V	8c	4.06	.
4	V	8c	9	Cr	4b	2.49	.
4	V	8c	10	Cr	4b	2.49	.
4	V	8c	11	Cr	4b	2.49	.
4	V	8c	12	Cr	4b	2.49	.
4	V	8c	13	Fe	4a	2.49	.
4	V	8c	14	Fe	4a	2.49	.
4	V	8c	15	Fe	4a	2.49	.
4	V	8c	16	Fe	4a	2.49	.
5	V	8c	6	V	8c	2.87	.
5	V	8c	7	V	8c	4.06	.
5	V	8c	8	V	8c	2.87	.
5	V	8c	9	Cr	4b	2.49	.
5	V	8c	10	Cr	4b	2.49	.
5	V	8c	11	Cr	4b	2.49	.
5	V	8c	12	Cr	4b	2.49	.
5	V	8c	13	Fe	4a	2.49	.
5	V	8c	14	Fe	4a	2.49	.
5	V	8c	15	Fe	4a	2.49	.
5	V	8c	16	Fe	4a	2.49	.
6	V	8c	7	V	8c	2.87	.
6	V	8c	8	V	8c	4.06	.
6	V	8c	9	Cr	4b	2.49	.
6	V	8c	10	Cr	4b	2.49	.
6	V	8c	11	Cr	4b	2.49	.
6	V	8c	12	Cr	4b	2.49	.
6	V	8c	13	Fe	4a	2.49	.
6	V	8c	14	Fe	4a	2.49	.
6	V	8c	15	Fe	4a	2.49	.
6	V	8c	16	Fe	4a	2.49	.
7	V	8c	8	V	8c	2.87	.
7	V	8c	9	Cr	4b	2.49	.
7	V	8c	10	Cr	4b	2.49	.
7	V	8c	11	Cr	4b	2.49	.
7	V	8c	12	Cr	4b	2.49	.
7	V	8c	13	Fe	4a	2.49	.
7	V	8c	14	Fe	4a	2.49	.
7	V	8c	15	Fe	4a	2.49	.
7	V	8c	16	Fe	4a	2.49	.
8	V	8c	9	Cr	4b	2.49	.
8	V	8c	10	Cr	4b	2.49	.
8	V	8c	11	Cr	4b	2.49	.
8	V	8c	12	Cr	4b	2.49	.
8	V	8c	13	Fe	4a	2.49	.
8	V	8c	14	Fe	4a	2.49	.
8	V	8c	15	Fe	4a	2.49	.
8	V	8c	16	Fe	4a	2.49	.
9	Cr	4b	10	Cr	4b	4.06	.
9	Cr	4b	11	Cr	4b	4.06	.
9	Cr	4b	12	Cr	4b	4.06	.
9	Cr	4b	13	Fe	4a	4.97	.
9	Cr	4b	14	Fe	4a	2.87	.
9	Cr	4b	15	Fe	4a	2.87	.
9	Cr	4b	16	Fe	4a	2.87	.
10	Cr	4b	11	Cr	4b	4.06	.
10	Cr	4b	12	Cr	4b	4.06	.
10	Cr	4b	13	Fe	4a	2.87	.
10	Cr	4b	14	Fe	4a	4.97	.
10	Cr	4b	15	Fe	4a	2.87	.
10	Cr	4b	16	Fe	4a	2.87	.
11	Cr	4b	12	Cr	4b	4.06	.
11	Cr	4b	13	Fe	4a	2.87	.
11	Cr	4b	14	Fe	4a	2.87	.
11	Cr	4b	15	Fe	4a	4.97	.
11	Cr	4b	16	Fe	4a	2.87	.
12	Cr	4b	13	Fe	4a	2.87	.
12	Cr	4b	14	Fe	4a	2.87	.
12	Cr	4b	15	Fe	4a	2.87	.
12	Cr	4b	16	Fe	4a	4.97	.
13	Fe	4a	14	Fe	4a	4.06	.
13	Fe	4a	15	Fe	4a	4.06	.
13	Fe	4a	16	Fe	4a	4.06	.
14	Fe	4a	15	Fe	4a	4.06	.
14	Fe	4a	16	Fe	4a	4.06	.
15	Fe	4a	16	Fe	4a	4.06	.

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:

V2CrFe

ID:

MMD-2428

Explore database:

Compounds with the same formula: V2CrFe (1 entry found)

Compounds with the same elements: V-Cr-Fe (3 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

V2CrFe

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)

5.7445

b (Å)

5.7445

c (Å)

5.7445

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.567

Density (g/cm3)

7.348

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-165.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: V2CrFe

1 entry found

Compounds with the same elements: V-Cr-Fe

3 entries found

Binary compounds in V-Cr system

3 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in Cr-Fe system

8 entries found

Magnetic properties:

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)

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

V₂CrFe

Compounds with the same formula: V₂CrFe (1 entry found)

V₂CrFe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: V₂CrFe

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)