NovoMag Database

Material:

V₂Cr₂Fe

ID:

MMD-2203

Explore database:

Compounds with the same formula: V₂Cr₂Fe (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	42
Hermann-Mauguin	Fmm2
Hall	F 2 -2
Point group	mm2

Structure data:

Normalized formula	V₂Cr₂Fe
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	5
Structure search	MP

Lattice parameters:

a (Å)	2.9209
b (Å)	4.0927
c (Å)	20.4769
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	244.790
Density (g/cm³)	7.102

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-27.7 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: V₂Cr₂Fe	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	Ferromagnetic
Total magnetic moment	5.94 μ_B/cell
Averaged magnetic moment	0.30 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.28 T (= 222.8 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	0.500000	0.000000	0.297139	-0.02	.	.
2	V	4a	0.000000	0.000000	0.403661	-0.16	.	.
3	V	4a	0.500000	0.500000	0.797139	-0.02	.	.
4	V	4a	0.000000	0.500000	0.903661	-0.16	.	.
5	V	4a	0.000000	0.000000	0.797139	-0.02	.	.
6	V	4a	0.500000	0.000000	0.903661	-0.16	.	.
7	V	4a	0.000000	0.500000	0.297139	-0.02	.	.
8	V	4a	0.500000	0.500000	0.403661	-0.16	.	.
9	Cr	4a	0.500000	0.000000	0.099855	-0.08	.	.
10	Cr	4a	0.000000	0.000000	0.195919	0.03	.	.
11	Cr	4a	0.500000	0.500000	0.599855	-0.08	.	.
12	Cr	4a	0.000000	0.500000	0.695919	0.03	.	.
13	Cr	4a	0.000000	0.000000	0.599855	-0.08	.	.
14	Cr	4a	0.500000	0.000000	0.695919	0.03	.	.
15	Cr	4a	0.000000	0.500000	0.099855	-0.08	.	.
16	Cr	4a	0.500000	0.500000	0.195919	0.03	.	.
17	Fe	4a	0.000000	0.000000	0.003426	1.82	.	.
18	Fe	4a	0.000000	0.500000	0.503426	1.82	.	.
19	Fe	4a	0.500000	0.000000	0.503426	1.82	.	.
20	Fe	4a	0.500000	0.500000	0.003426	1.82	.	.

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	2.63	.
1	V	4a	3	V	4a	10.44	.
1	V	4a	4	V	4a	8.44	.
1	V	4a	5	V	4a	10.34	.
1	V	4a	6	V	4a	8.06	.
1	V	4a	7	V	4a	2.51	.
1	V	4a	8	V	4a	2.99	.
1	V	4a	9	Cr	4a	4.04	.
1	V	4a	10	Cr	4a	2.54	.
1	V	4a	11	Cr	4a	6.53	.
1	V	4a	12	Cr	4a	8.54	.
1	V	4a	13	Cr	4a	6.37	.
1	V	4a	14	Cr	4a	8.17	.
1	V	4a	15	Cr	4a	4.76	.
1	V	4a	16	Cr	4a	2.91	.
1	V	4a	17	Fe	4a	6.19	.
1	V	4a	18	Fe	4a	4.92	.
1	V	4a	19	Fe	4a	4.22	.
1	V	4a	20	Fe	4a	6.35	.
2	V	4a	3	V	4a	8.44	.
2	V	4a	4	V	4a	10.44	.
2	V	4a	5	V	4a	8.06	.
2	V	4a	6	V	4a	10.34	.
2	V	4a	7	V	4a	2.99	.
2	V	4a	8	V	4a	2.51	.
2	V	4a	9	Cr	4a	6.39	.
2	V	4a	10	Cr	4a	4.25	.
2	V	4a	11	Cr	4a	4.74	.
2	V	4a	12	Cr	4a	6.32	.
2	V	4a	13	Cr	4a	4.02	.
2	V	4a	14	Cr	4a	6.16	.
2	V	4a	15	Cr	4a	6.55	.
2	V	4a	16	Cr	4a	4.94	.
2	V	4a	17	Fe	4a	8.20	.
2	V	4a	18	Fe	4a	2.89	.
2	V	4a	19	Fe	4a	2.51	.
2	V	4a	20	Fe	4a	8.57	.
3	V	4a	4	V	4a	2.63	.
3	V	4a	5	V	4a	2.51	.
3	V	4a	6	V	4a	2.99	.
3	V	4a	7	V	4a	10.34	.
3	V	4a	8	V	4a	8.06	.
3	V	4a	9	Cr	4a	6.53	.
3	V	4a	10	Cr	4a	8.54	.
3	V	4a	11	Cr	4a	4.04	.
3	V	4a	12	Cr	4a	2.54	.
3	V	4a	13	Cr	4a	4.76	.
3	V	4a	14	Cr	4a	2.91	.
3	V	4a	15	Cr	4a	6.37	.
3	V	4a	16	Cr	4a	8.17	.
3	V	4a	17	Fe	4a	4.92	.
3	V	4a	18	Fe	4a	6.19	.
3	V	4a	19	Fe	4a	6.35	.
3	V	4a	20	Fe	4a	4.22	.
4	V	4a	5	V	4a	2.99	.
4	V	4a	6	V	4a	2.51	.
4	V	4a	7	V	4a	8.06	.
4	V	4a	8	V	4a	10.34	.
4	V	4a	9	Cr	4a	4.74	.
4	V	4a	10	Cr	4a	6.32	.
4	V	4a	11	Cr	4a	6.39	.
4	V	4a	12	Cr	4a	4.25	.
4	V	4a	13	Cr	4a	6.55	.
4	V	4a	14	Cr	4a	4.94	.
4	V	4a	15	Cr	4a	4.02	.
4	V	4a	16	Cr	4a	6.16	.
4	V	4a	17	Fe	4a	2.89	.
4	V	4a	18	Fe	4a	8.20	.
4	V	4a	19	Fe	4a	8.57	.
4	V	4a	20	Fe	4a	2.51	.
5	V	4a	6	V	4a	2.63	.
5	V	4a	7	V	4a	10.44	.
5	V	4a	8	V	4a	8.44	.
5	V	4a	9	Cr	4a	6.37	.
5	V	4a	10	Cr	4a	8.17	.
5	V	4a	11	Cr	4a	4.76	.
5	V	4a	12	Cr	4a	2.91	.
5	V	4a	13	Cr	4a	4.04	.
5	V	4a	14	Cr	4a	2.54	.
5	V	4a	15	Cr	4a	6.53	.
5	V	4a	16	Cr	4a	8.54	.
5	V	4a	17	Fe	4a	4.22	.
5	V	4a	18	Fe	4a	6.35	.
5	V	4a	19	Fe	4a	6.19	.
5	V	4a	20	Fe	4a	4.92	.
6	V	4a	7	V	4a	8.44	.
6	V	4a	8	V	4a	10.44	.
6	V	4a	9	Cr	4a	4.02	.
6	V	4a	10	Cr	4a	6.16	.
6	V	4a	11	Cr	4a	6.55	.
6	V	4a	12	Cr	4a	4.94	.
6	V	4a	13	Cr	4a	6.39	.
6	V	4a	14	Cr	4a	4.25	.
6	V	4a	15	Cr	4a	4.74	.
6	V	4a	16	Cr	4a	6.32	.
6	V	4a	17	Fe	4a	2.51	.
6	V	4a	18	Fe	4a	8.57	.
6	V	4a	19	Fe	4a	8.20	.
6	V	4a	20	Fe	4a	2.89	.
7	V	4a	8	V	4a	2.63	.
7	V	4a	9	Cr	4a	4.76	.
7	V	4a	10	Cr	4a	2.91	.
7	V	4a	11	Cr	4a	6.37	.
7	V	4a	12	Cr	4a	8.17	.
7	V	4a	13	Cr	4a	6.53	.
7	V	4a	14	Cr	4a	8.54	.
7	V	4a	15	Cr	4a	4.04	.
7	V	4a	16	Cr	4a	2.54	.
7	V	4a	17	Fe	4a	6.35	.
7	V	4a	18	Fe	4a	4.22	.
7	V	4a	19	Fe	4a	4.92	.
7	V	4a	20	Fe	4a	6.19	.
8	V	4a	9	Cr	4a	6.55	.
8	V	4a	10	Cr	4a	4.94	.
8	V	4a	11	Cr	4a	4.02	.
8	V	4a	12	Cr	4a	6.16	.
8	V	4a	13	Cr	4a	4.74	.
8	V	4a	14	Cr	4a	6.32	.
8	V	4a	15	Cr	4a	6.39	.
8	V	4a	16	Cr	4a	4.25	.
8	V	4a	17	Fe	4a	8.57	.
8	V	4a	18	Fe	4a	2.51	.
8	V	4a	19	Fe	4a	2.89	.
8	V	4a	20	Fe	4a	8.20	.
9	Cr	4a	10	Cr	4a	2.45	.
9	Cr	4a	11	Cr	4a	10.44	.
9	Cr	4a	12	Cr	4a	8.64	.
9	Cr	4a	13	Cr	4a	10.34	.
9	Cr	4a	14	Cr	4a	8.27	.
9	Cr	4a	15	Cr	4a	2.51	.
9	Cr	4a	16	Cr	4a	2.84	.
9	Cr	4a	17	Fe	4a	2.46	.
9	Cr	4a	18	Fe	4a	8.64	.
9	Cr	4a	19	Fe	4a	8.26	.
9	Cr	4a	20	Fe	4a	2.84	.
10	Cr	4a	11	Cr	4a	8.64	.
10	Cr	4a	12	Cr	4a	10.44	.
10	Cr	4a	13	Cr	4a	8.27	.
10	Cr	4a	14	Cr	4a	10.34	.
10	Cr	4a	15	Cr	4a	2.84	.
10	Cr	4a	16	Cr	4a	2.51	.
10	Cr	4a	17	Fe	4a	3.94	.
10	Cr	4a	18	Fe	4a	6.62	.
10	Cr	4a	19	Fe	4a	6.46	.
10	Cr	4a	20	Fe	4a	4.68	.
11	Cr	4a	12	Cr	4a	2.45	.
11	Cr	4a	13	Cr	4a	2.51	.
11	Cr	4a	14	Cr	4a	2.84	.
11	Cr	4a	15	Cr	4a	10.34	.
11	Cr	4a	16	Cr	4a	8.27	.
11	Cr	4a	17	Fe	4a	8.64	.
11	Cr	4a	18	Fe	4a	2.46	.
11	Cr	4a	19	Fe	4a	2.84	.
11	Cr	4a	20	Fe	4a	8.26	.
12	Cr	4a	13	Cr	4a	2.84	.
12	Cr	4a	14	Cr	4a	2.51	.
12	Cr	4a	15	Cr	4a	8.27	.
12	Cr	4a	16	Cr	4a	10.34	.
12	Cr	4a	17	Fe	4a	6.62	.
12	Cr	4a	18	Fe	4a	3.94	.
12	Cr	4a	19	Fe	4a	4.68	.
12	Cr	4a	20	Fe	4a	6.46	.
13	Cr	4a	14	Cr	4a	2.45	.
13	Cr	4a	15	Cr	4a	10.44	.
13	Cr	4a	16	Cr	4a	8.64	.
13	Cr	4a	17	Fe	4a	8.26	.
13	Cr	4a	18	Fe	4a	2.84	.
13	Cr	4a	19	Fe	4a	2.46	.
13	Cr	4a	20	Fe	4a	8.64	.
14	Cr	4a	15	Cr	4a	8.64	.
14	Cr	4a	16	Cr	4a	10.44	.
14	Cr	4a	17	Fe	4a	6.46	.
14	Cr	4a	18	Fe	4a	4.68	.
14	Cr	4a	19	Fe	4a	3.94	.
14	Cr	4a	20	Fe	4a	6.62	.
15	Cr	4a	16	Cr	4a	2.45	.
15	Cr	4a	17	Fe	4a	2.84	.
15	Cr	4a	18	Fe	4a	8.26	.
15	Cr	4a	19	Fe	4a	8.64	.
15	Cr	4a	20	Fe	4a	2.46	.
16	Cr	4a	17	Fe	4a	4.68	.
16	Cr	4a	18	Fe	4a	6.46	.
16	Cr	4a	19	Fe	4a	6.62	.
16	Cr	4a	20	Fe	4a	3.94	.
17	Fe	4a	18	Fe	4a	10.44	.
17	Fe	4a	19	Fe	4a	10.34	.
17	Fe	4a	20	Fe	4a	2.51	.
18	Fe	4a	19	Fe	4a	2.51	.
18	Fe	4a	20	Fe	4a	10.34	.
19	Fe	4a	20	Fe	4a	10.44	.

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:

V2Cr2Fe

ID:

MMD-2203

Explore database:

Compounds with the same formula: V2Cr2Fe (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

42

Hermann-Mauguin

Fmm2

Hall

F 2 -2

Point group

mm2

Structure data:

Normalized formula

V2Cr2Fe

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

5

Structure search

MP

Lattice parameters:

a (Å)

2.9209

b (Å)

4.0927

c (Å)

20.4769

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

244.790

Density (g/cm3)

7.102

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-27.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: V2Cr2Fe

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

Ferromagnetic

Total magnetic moment

5.94 μB/cell

Averaged magnetic moment

0.30 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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:

Individual exchange parameters:

V₂Cr₂Fe

Compounds with the same formula: V₂Cr₂Fe (1 entry found)

V₂Cr₂Fe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: V₂Cr₂Fe

5.94 μ_B/cell

0.30 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.28 T (= 222.8 emu/cm³)

Curie temperature, T_C