NovoMag Database

Material:

CrGaFe₂

ID:

MMD-2370

Explore database:

Compounds with the same formula: CrGaFe₂ (2 entries found)

Compounds with the same elements: Cr-Ga-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	CrGaFe₂
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)	5.6938
b (Å)	5.6938
c (Å)	5.6938
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	184.586
Density (g/cm³)	8.399

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	2.3 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: CrGaFe₂	2 entries found
Compounds with the same elements: Cr-Ga-Fe	3 entries found
Binary compounds in Cr-Ga system	3 entries found
Binary compounds in Cr-Fe system	8 entries found
Binary compounds in Ga-Fe system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	1.04 μ_B/cell
Averaged magnetic moment	0.07 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.07 T (= 55.7 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	Cr	4a	0.000000	0.000000	0.000000	-0.12	.	.
2	Cr	4a	0.000000	0.500000	0.500000	-0.12	.	.
3	Cr	4a	0.500000	0.000000	0.500000	-0.12	.	.
4	Cr	4a	0.500000	0.500000	0.000000	-0.12	.	.
5	Ga	4b	0.000000	0.500000	0.000000	-0.01	.	.
6	Ga	4b	0.000000	0.000000	0.500000	-0.01	.	.
7	Ga	4b	0.500000	0.500000	0.500000	-0.01	.	.
8	Ga	4b	0.500000	0.000000	0.000000	-0.01	.	.
9	Fe	8c	0.250000	0.250000	0.750000	0.21	.	.
10	Fe	8c	0.750000	0.750000	0.250000	0.21	.	.
11	Fe	8c	0.250000	0.750000	0.250000	0.21	.	.
12	Fe	8c	0.750000	0.250000	0.750000	0.21	.	.
13	Fe	8c	0.750000	0.250000	0.250000	0.21	.	.
14	Fe	8c	0.250000	0.750000	0.750000	0.21	.	.
15	Fe	8c	0.750000	0.750000	0.750000	0.21	.	.
16	Fe	8c	0.250000	0.250000	0.250000	0.21	.	.

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	Cr	4a	2	Cr	4a	4.03	.
1	Cr	4a	3	Cr	4a	4.03	.
1	Cr	4a	4	Cr	4a	4.03	.
1	Cr	4a	5	Ga	4b	2.85	.
1	Cr	4a	6	Ga	4b	2.85	.
1	Cr	4a	7	Ga	4b	4.93	.
1	Cr	4a	8	Ga	4b	2.85	.
1	Cr	4a	9	Fe	8c	2.47	.
1	Cr	4a	10	Fe	8c	2.47	.
1	Cr	4a	11	Fe	8c	2.47	.
1	Cr	4a	12	Fe	8c	2.47	.
1	Cr	4a	13	Fe	8c	2.47	.
1	Cr	4a	14	Fe	8c	2.47	.
1	Cr	4a	15	Fe	8c	2.47	.
1	Cr	4a	16	Fe	8c	2.47	.
2	Cr	4a	3	Cr	4a	4.03	.
2	Cr	4a	4	Cr	4a	4.03	.
2	Cr	4a	5	Ga	4b	2.85	.
2	Cr	4a	6	Ga	4b	2.85	.
2	Cr	4a	7	Ga	4b	2.85	.
2	Cr	4a	8	Ga	4b	4.93	.
2	Cr	4a	9	Fe	8c	2.47	.
2	Cr	4a	10	Fe	8c	2.47	.
2	Cr	4a	11	Fe	8c	2.47	.
2	Cr	4a	12	Fe	8c	2.47	.
2	Cr	4a	13	Fe	8c	2.47	.
2	Cr	4a	14	Fe	8c	2.47	.
2	Cr	4a	15	Fe	8c	2.47	.
2	Cr	4a	16	Fe	8c	2.47	.
3	Cr	4a	4	Cr	4a	4.03	.
3	Cr	4a	5	Ga	4b	4.93	.
3	Cr	4a	6	Ga	4b	2.85	.
3	Cr	4a	7	Ga	4b	2.85	.
3	Cr	4a	8	Ga	4b	2.85	.
3	Cr	4a	9	Fe	8c	2.47	.
3	Cr	4a	10	Fe	8c	2.47	.
3	Cr	4a	11	Fe	8c	2.47	.
3	Cr	4a	12	Fe	8c	2.47	.
3	Cr	4a	13	Fe	8c	2.47	.
3	Cr	4a	14	Fe	8c	2.47	.
3	Cr	4a	15	Fe	8c	2.47	.
3	Cr	4a	16	Fe	8c	2.47	.
4	Cr	4a	5	Ga	4b	2.85	.
4	Cr	4a	6	Ga	4b	4.93	.
4	Cr	4a	7	Ga	4b	2.85	.
4	Cr	4a	8	Ga	4b	2.85	.
4	Cr	4a	9	Fe	8c	2.47	.
4	Cr	4a	10	Fe	8c	2.47	.
4	Cr	4a	11	Fe	8c	2.47	.
4	Cr	4a	12	Fe	8c	2.47	.
4	Cr	4a	13	Fe	8c	2.47	.
4	Cr	4a	14	Fe	8c	2.47	.
4	Cr	4a	15	Fe	8c	2.47	.
4	Cr	4a	16	Fe	8c	2.47	.
5	Ga	4b	6	Ga	4b	4.03	.
5	Ga	4b	7	Ga	4b	4.03	.
5	Ga	4b	8	Ga	4b	4.03	.
5	Ga	4b	9	Fe	8c	2.47	.
5	Ga	4b	10	Fe	8c	2.47	.
5	Ga	4b	11	Fe	8c	2.47	.
5	Ga	4b	12	Fe	8c	2.47	.
5	Ga	4b	13	Fe	8c	2.47	.
5	Ga	4b	14	Fe	8c	2.47	.
5	Ga	4b	15	Fe	8c	2.47	.
5	Ga	4b	16	Fe	8c	2.47	.
6	Ga	4b	7	Ga	4b	4.03	.
6	Ga	4b	8	Ga	4b	4.03	.
6	Ga	4b	9	Fe	8c	2.47	.
6	Ga	4b	10	Fe	8c	2.47	.
6	Ga	4b	11	Fe	8c	2.47	.
6	Ga	4b	12	Fe	8c	2.47	.
6	Ga	4b	13	Fe	8c	2.47	.
6	Ga	4b	14	Fe	8c	2.47	.
6	Ga	4b	15	Fe	8c	2.47	.
6	Ga	4b	16	Fe	8c	2.47	.
7	Ga	4b	8	Ga	4b	4.03	.
7	Ga	4b	9	Fe	8c	2.47	.
7	Ga	4b	10	Fe	8c	2.47	.
7	Ga	4b	11	Fe	8c	2.47	.
7	Ga	4b	12	Fe	8c	2.47	.
7	Ga	4b	13	Fe	8c	2.47	.
7	Ga	4b	14	Fe	8c	2.47	.
7	Ga	4b	15	Fe	8c	2.47	.
7	Ga	4b	16	Fe	8c	2.47	.
8	Ga	4b	9	Fe	8c	2.47	.
8	Ga	4b	10	Fe	8c	2.47	.
8	Ga	4b	11	Fe	8c	2.47	.
8	Ga	4b	12	Fe	8c	2.47	.
8	Ga	4b	13	Fe	8c	2.47	.
8	Ga	4b	14	Fe	8c	2.47	.
8	Ga	4b	15	Fe	8c	2.47	.
8	Ga	4b	16	Fe	8c	2.47	.
9	Fe	8c	10	Fe	8c	4.93	.
9	Fe	8c	11	Fe	8c	4.03	.
9	Fe	8c	12	Fe	8c	2.85	.
9	Fe	8c	13	Fe	8c	4.03	.
9	Fe	8c	14	Fe	8c	2.85	.
9	Fe	8c	15	Fe	8c	4.03	.
9	Fe	8c	16	Fe	8c	2.85	.
10	Fe	8c	11	Fe	8c	2.85	.
10	Fe	8c	12	Fe	8c	4.03	.
10	Fe	8c	13	Fe	8c	2.85	.
10	Fe	8c	14	Fe	8c	4.03	.
10	Fe	8c	15	Fe	8c	2.85	.
10	Fe	8c	16	Fe	8c	4.03	.
11	Fe	8c	12	Fe	8c	4.93	.
11	Fe	8c	13	Fe	8c	4.03	.
11	Fe	8c	14	Fe	8c	2.85	.
11	Fe	8c	15	Fe	8c	4.03	.
11	Fe	8c	16	Fe	8c	2.85	.
12	Fe	8c	13	Fe	8c	2.85	.
12	Fe	8c	14	Fe	8c	4.03	.
12	Fe	8c	15	Fe	8c	2.85	.
12	Fe	8c	16	Fe	8c	4.03	.
13	Fe	8c	14	Fe	8c	4.93	.
13	Fe	8c	15	Fe	8c	4.03	.
13	Fe	8c	16	Fe	8c	2.85	.
14	Fe	8c	15	Fe	8c	2.85	.
14	Fe	8c	16	Fe	8c	4.03	.
15	Fe	8c	16	Fe	8c	4.93	.

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:

CrGaFe2

ID:

MMD-2370

Explore database:

Compounds with the same formula: CrGaFe2 (2 entries found)

Compounds with the same elements: Cr-Ga-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

CrGaFe2

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)

5.6938

b (Å)

5.6938

c (Å)

5.6938

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

184.586

Density (g/cm3)

8.399

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

2.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CrGaFe2

2 entries found

Compounds with the same elements: Cr-Ga-Fe

3 entries found

Binary compounds in Cr-Ga system

3 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.04 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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:

CrGaFe₂

Compounds with the same formula: CrGaFe₂ (2 entries found)

CrGaFe₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CrGaFe₂

1.04 μ_B/cell

0.07 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.07 T (= 55.7 emu/cm³)

Curie temperature, T_C