NovoMag Database

Material:

GaFe₂Co

ID:

MMD-2608

Explore database:

Compounds with the same formula: GaFe₂Co (2 entries found)

Compounds with the same elements: Ga-Fe-Co (4 entries found)

Space group:

Crystal system	cubic
Space group number	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

Structure data:

Normalized formula	GaFe₂Co
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	4
Structure search	MP

Lattice parameters:

a (Å)	5.7114
b (Å)	5.7114
c (Å)	5.7114
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	186.309
Density (g/cm³)	8.569

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-137.7 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: GaFe₂Co	2 entries found
Compounds with the same elements: Ga-Fe-Co	4 entries found
Binary compounds in Ga-Fe system	11 entries found
Binary compounds in Ga-Co system	5 entries found
Binary compounds in Fe-Co system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	21.00 μ_B/cell
Averaged magnetic moment	1.31 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.31 T (= 1042.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	0.00 MJ/m³ (= 0.00 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.04

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	Ga	4a	0.000000	0.000000	0.000000	-0.06	.	.
2	Ga	4a	0.000000	0.500000	0.500000	-0.05	.	.
3	Ga	4a	0.500000	0.000000	0.500000	-0.05	.	.
4	Ga	4a	0.500000	0.500000	0.000000	-0.05	.	.
5	Fe	4c	0.750000	0.750000	0.250000	1.76	.	.
6	Fe	4c	0.000000	0.500000	0.000000	2.56	.	.
7	Fe	4c	0.750000	0.250000	0.750000	1.76	.	.
8	Fe	4c	0.000000	0.000000	0.500000	2.56	.	.
9	Fe	4b	0.250000	0.750000	0.750000	1.76	.	.
10	Fe	4b	0.500000	0.500000	0.500000	2.56	.	.
11	Fe	4b	0.250000	0.250000	0.250000	1.76	.	.
12	Fe	4b	0.500000	0.000000	0.000000	2.56	.	.
13	Co	4d	0.250000	0.750000	0.250000	1.13	.	.
14	Co	4d	0.250000	0.250000	0.750000	1.13	.	.
15	Co	4d	0.750000	0.750000	0.750000	1.13	.	.
16	Co	4d	0.750000	0.250000	0.250000	1.13	.	.

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	Ga	4a	2	Ga	4a	4.04	.
1	Ga	4a	3	Ga	4a	4.04	.
1	Ga	4a	4	Ga	4a	4.04	.
1	Ga	4a	5	Fe	4c	2.47	.
1	Ga	4a	6	Fe	4c	2.86	.
1	Ga	4a	7	Fe	4c	2.47	.
1	Ga	4a	8	Fe	4c	2.86	.
1	Ga	4a	9	Fe	4b	2.47	.
1	Ga	4a	10	Fe	4b	4.95	.
1	Ga	4a	11	Fe	4b	2.47	.
1	Ga	4a	12	Fe	4b	2.86	.
1	Ga	4a	13	Co	4d	2.47	.
1	Ga	4a	14	Co	4d	2.47	.
1	Ga	4a	15	Co	4d	2.47	.
1	Ga	4a	16	Co	4d	2.47	.
2	Ga	4a	3	Ga	4a	4.04	.
2	Ga	4a	4	Ga	4a	4.04	.
2	Ga	4a	5	Fe	4c	2.47	.
2	Ga	4a	6	Fe	4c	2.86	.
2	Ga	4a	7	Fe	4c	2.47	.
2	Ga	4a	8	Fe	4c	2.86	.
2	Ga	4a	9	Fe	4b	2.47	.
2	Ga	4a	10	Fe	4b	2.86	.
2	Ga	4a	11	Fe	4b	2.47	.
2	Ga	4a	12	Fe	4b	4.95	.
2	Ga	4a	13	Co	4d	2.47	.
2	Ga	4a	14	Co	4d	2.47	.
2	Ga	4a	15	Co	4d	2.47	.
2	Ga	4a	16	Co	4d	2.47	.
3	Ga	4a	4	Ga	4a	4.04	.
3	Ga	4a	5	Fe	4c	2.47	.
3	Ga	4a	6	Fe	4c	4.95	.
3	Ga	4a	7	Fe	4c	2.47	.
3	Ga	4a	8	Fe	4c	2.86	.
3	Ga	4a	9	Fe	4b	2.47	.
3	Ga	4a	10	Fe	4b	2.86	.
3	Ga	4a	11	Fe	4b	2.47	.
3	Ga	4a	12	Fe	4b	2.86	.
3	Ga	4a	13	Co	4d	2.47	.
3	Ga	4a	14	Co	4d	2.47	.
3	Ga	4a	15	Co	4d	2.47	.
3	Ga	4a	16	Co	4d	2.47	.
4	Ga	4a	5	Fe	4c	2.47	.
4	Ga	4a	6	Fe	4c	2.86	.
4	Ga	4a	7	Fe	4c	2.47	.
4	Ga	4a	8	Fe	4c	4.95	.
4	Ga	4a	9	Fe	4b	2.47	.
4	Ga	4a	10	Fe	4b	2.86	.
4	Ga	4a	11	Fe	4b	2.47	.
4	Ga	4a	12	Fe	4b	2.86	.
4	Ga	4a	13	Co	4d	2.47	.
4	Ga	4a	14	Co	4d	2.47	.
4	Ga	4a	15	Co	4d	2.47	.
4	Ga	4a	16	Co	4d	2.47	.
5	Fe	4c	6	Fe	4c	2.47	.
5	Fe	4c	7	Fe	4c	4.04	.
5	Fe	4c	8	Fe	4c	2.47	.
5	Fe	4c	9	Fe	4b	4.04	.
5	Fe	4c	10	Fe	4b	2.47	.
5	Fe	4c	11	Fe	4b	4.04	.
5	Fe	4c	12	Fe	4b	2.47	.
5	Fe	4c	13	Co	4d	2.86	.
5	Fe	4c	14	Co	4d	4.95	.
5	Fe	4c	15	Co	4d	2.86	.
5	Fe	4c	16	Co	4d	2.86	.
6	Fe	4c	7	Fe	4c	2.47	.
6	Fe	4c	8	Fe	4c	4.04	.
6	Fe	4c	9	Fe	4b	2.47	.
6	Fe	4c	10	Fe	4b	4.04	.
6	Fe	4c	11	Fe	4b	2.47	.
6	Fe	4c	12	Fe	4b	4.04	.
6	Fe	4c	13	Co	4d	2.47	.
6	Fe	4c	14	Co	4d	2.47	.
6	Fe	4c	15	Co	4d	2.47	.
6	Fe	4c	16	Co	4d	2.47	.
7	Fe	4c	8	Fe	4c	2.47	.
7	Fe	4c	9	Fe	4b	4.04	.
7	Fe	4c	10	Fe	4b	2.47	.
7	Fe	4c	11	Fe	4b	4.04	.
7	Fe	4c	12	Fe	4b	2.47	.
7	Fe	4c	13	Co	4d	4.95	.
7	Fe	4c	14	Co	4d	2.86	.
7	Fe	4c	15	Co	4d	2.86	.
7	Fe	4c	16	Co	4d	2.86	.
8	Fe	4c	9	Fe	4b	2.47	.
8	Fe	4c	10	Fe	4b	4.04	.
8	Fe	4c	11	Fe	4b	2.47	.
8	Fe	4c	12	Fe	4b	4.04	.
8	Fe	4c	13	Co	4d	2.47	.
8	Fe	4c	14	Co	4d	2.47	.
8	Fe	4c	15	Co	4d	2.47	.
8	Fe	4c	16	Co	4d	2.47	.
9	Fe	4b	10	Fe	4b	2.47	.
9	Fe	4b	11	Fe	4b	4.04	.
9	Fe	4b	12	Fe	4b	2.47	.
9	Fe	4b	13	Co	4d	2.86	.
9	Fe	4b	14	Co	4d	2.86	.
9	Fe	4b	15	Co	4d	2.86	.
9	Fe	4b	16	Co	4d	4.95	.
10	Fe	4b	11	Fe	4b	2.47	.
10	Fe	4b	12	Fe	4b	4.04	.
10	Fe	4b	13	Co	4d	2.47	.
10	Fe	4b	14	Co	4d	2.47	.
10	Fe	4b	15	Co	4d	2.47	.
10	Fe	4b	16	Co	4d	2.47	.
11	Fe	4b	12	Fe	4b	2.47	.
11	Fe	4b	13	Co	4d	2.86	.
11	Fe	4b	14	Co	4d	2.86	.
11	Fe	4b	15	Co	4d	4.95	.
11	Fe	4b	16	Co	4d	2.86	.
12	Fe	4b	13	Co	4d	2.47	.
12	Fe	4b	14	Co	4d	2.47	.
12	Fe	4b	15	Co	4d	2.47	.
12	Fe	4b	16	Co	4d	2.47	.
13	Co	4d	14	Co	4d	4.04	.
13	Co	4d	15	Co	4d	4.04	.
13	Co	4d	16	Co	4d	4.04	.
14	Co	4d	15	Co	4d	4.04	.
14	Co	4d	16	Co	4d	4.04	.
15	Co	4d	16	Co	4d	4.04	.

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) = (12, 12, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

GaFe2Co

ID:

MMD-2608

Explore database:

Compounds with the same formula: GaFe2Co (2 entries found)

Compounds with the same elements: Ga-Fe-Co (4 entries found)

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

GaFe2Co

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.7114

b (Å)

5.7114

c (Å)

5.7114

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.309

Density (g/cm3)

8.569

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-137.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: GaFe2Co

2 entries found

Compounds with the same elements: Ga-Fe-Co

4 entries found

Binary compounds in Ga-Fe system

11 entries found

Binary compounds in Ga-Co system

5 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.00 μB/cell

Averaged magnetic moment

1.31 μB/atom

Magnetic polarization, Js = μ0Ms

1.31 T (= 1042.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.04

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

GaFe₂Co

Compounds with the same formula: GaFe₂Co (2 entries found)

GaFe₂Co

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: GaFe₂Co

21.00 μ_B/cell

1.31 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.31 T (= 1042.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)