NovoMag Database

Material:

Mn₂GaCo

ID:

MMD-2736

Explore database:

Compounds with the same formula: Mn₂GaCo (1 entry found)

Compounds with the same elements: Mn-Ga-Co (3 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	Mn₂GaCo
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)	5.8926
b (Å)	5.8926
c (Å)	5.8926
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	204.611
Density (g/cm³)	7.743

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	33.1 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: Mn₂GaCo	1 entry found
Compounds with the same elements: Mn-Ga-Co	3 entries found
Binary compounds in Mn-Ga system	13 entries found
Binary compounds in Mn-Co system	4 entries found
Binary compounds in Ga-Co system	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	18.82 μ_B/cell
Averaged magnetic moment	1.18 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.07 T (= 851.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.26 MJ/m³ (= -0.33 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.53

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	Mn	4a	0.000000	0.000000	0.000000	1.59	.	.
2	Mn	4a	0.750000	0.250000	0.750000	2.04	.	.
3	Mn	4a	0.000000	0.500000	0.500000	1.59	.	.
4	Mn	4a	0.750000	0.750000	0.250000	2.04	.	.
5	Mn	4c	0.500000	0.000000	0.500000	1.59	.	.
6	Mn	4c	0.250000	0.250000	0.250000	2.04	.	.
7	Mn	4c	0.500000	0.500000	0.000000	1.59	.	.
8	Mn	4c	0.250000	0.750000	0.750000	2.04	.	.
9	Ga	4d	0.750000	0.750000	0.750000	-0.06	.	.
10	Ga	4d	0.750000	0.250000	0.250000	-0.06	.	.
11	Ga	4d	0.250000	0.750000	0.250000	-0.06	.	.
12	Ga	4d	0.250000	0.250000	0.750000	-0.06	.	.
13	Co	4b	0.000000	0.000000	0.500000	1.17	.	.
14	Co	4b	0.000000	0.500000	0.000000	1.17	.	.
15	Co	4b	0.500000	0.000000	0.000000	1.17	.	.
16	Co	4b	0.500000	0.500000	0.500000	1.17	.	.

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	Mn	4a	2	Mn	4a	2.55	.
1	Mn	4a	3	Mn	4a	4.17	.
1	Mn	4a	4	Mn	4a	2.55	.
1	Mn	4a	5	Mn	4c	4.17	.
1	Mn	4a	6	Mn	4c	2.55	.
1	Mn	4a	7	Mn	4c	4.17	.
1	Mn	4a	8	Mn	4c	2.55	.
1	Mn	4a	9	Ga	4d	2.55	.
1	Mn	4a	10	Ga	4d	2.55	.
1	Mn	4a	11	Ga	4d	2.55	.
1	Mn	4a	12	Ga	4d	2.55	.
1	Mn	4a	13	Co	4b	2.95	.
1	Mn	4a	14	Co	4b	2.95	.
1	Mn	4a	15	Co	4b	2.95	.
1	Mn	4a	16	Co	4b	5.10	.
2	Mn	4a	3	Mn	4a	2.55	.
2	Mn	4a	4	Mn	4a	4.17	.
2	Mn	4a	5	Mn	4c	2.55	.
2	Mn	4a	6	Mn	4c	4.17	.
2	Mn	4a	7	Mn	4c	2.55	.
2	Mn	4a	8	Mn	4c	4.17	.
2	Mn	4a	9	Ga	4d	2.95	.
2	Mn	4a	10	Ga	4d	2.95	.
2	Mn	4a	11	Ga	4d	5.10	.
2	Mn	4a	12	Ga	4d	2.95	.
2	Mn	4a	13	Co	4b	2.55	.
2	Mn	4a	14	Co	4b	2.55	.
2	Mn	4a	15	Co	4b	2.55	.
2	Mn	4a	16	Co	4b	2.55	.
3	Mn	4a	4	Mn	4a	2.55	.
3	Mn	4a	5	Mn	4c	4.17	.
3	Mn	4a	6	Mn	4c	2.55	.
3	Mn	4a	7	Mn	4c	4.17	.
3	Mn	4a	8	Mn	4c	2.55	.
3	Mn	4a	9	Ga	4d	2.55	.
3	Mn	4a	10	Ga	4d	2.55	.
3	Mn	4a	11	Ga	4d	2.55	.
3	Mn	4a	12	Ga	4d	2.55	.
3	Mn	4a	13	Co	4b	2.95	.
3	Mn	4a	14	Co	4b	2.95	.
3	Mn	4a	15	Co	4b	5.10	.
3	Mn	4a	16	Co	4b	2.95	.
4	Mn	4a	5	Mn	4c	2.55	.
4	Mn	4a	6	Mn	4c	4.17	.
4	Mn	4a	7	Mn	4c	2.55	.
4	Mn	4a	8	Mn	4c	4.17	.
4	Mn	4a	9	Ga	4d	2.95	.
4	Mn	4a	10	Ga	4d	2.95	.
4	Mn	4a	11	Ga	4d	2.95	.
4	Mn	4a	12	Ga	4d	5.10	.
4	Mn	4a	13	Co	4b	2.55	.
4	Mn	4a	14	Co	4b	2.55	.
4	Mn	4a	15	Co	4b	2.55	.
4	Mn	4a	16	Co	4b	2.55	.
5	Mn	4c	6	Mn	4c	2.55	.
5	Mn	4c	7	Mn	4c	4.17	.
5	Mn	4c	8	Mn	4c	2.55	.
5	Mn	4c	9	Ga	4d	2.55	.
5	Mn	4c	10	Ga	4d	2.55	.
5	Mn	4c	11	Ga	4d	2.55	.
5	Mn	4c	12	Ga	4d	2.55	.
5	Mn	4c	13	Co	4b	2.95	.
5	Mn	4c	14	Co	4b	5.10	.
5	Mn	4c	15	Co	4b	2.95	.
5	Mn	4c	16	Co	4b	2.95	.
6	Mn	4c	7	Mn	4c	2.55	.
6	Mn	4c	8	Mn	4c	4.17	.
6	Mn	4c	9	Ga	4d	5.10	.
6	Mn	4c	10	Ga	4d	2.95	.
6	Mn	4c	11	Ga	4d	2.95	.
6	Mn	4c	12	Ga	4d	2.95	.
6	Mn	4c	13	Co	4b	2.55	.
6	Mn	4c	14	Co	4b	2.55	.
6	Mn	4c	15	Co	4b	2.55	.
6	Mn	4c	16	Co	4b	2.55	.
7	Mn	4c	8	Mn	4c	2.55	.
7	Mn	4c	9	Ga	4d	2.55	.
7	Mn	4c	10	Ga	4d	2.55	.
7	Mn	4c	11	Ga	4d	2.55	.
7	Mn	4c	12	Ga	4d	2.55	.
7	Mn	4c	13	Co	4b	5.10	.
7	Mn	4c	14	Co	4b	2.95	.
7	Mn	4c	15	Co	4b	2.95	.
7	Mn	4c	16	Co	4b	2.95	.
8	Mn	4c	9	Ga	4d	2.95	.
8	Mn	4c	10	Ga	4d	5.10	.
8	Mn	4c	11	Ga	4d	2.95	.
8	Mn	4c	12	Ga	4d	2.95	.
8	Mn	4c	13	Co	4b	2.55	.
8	Mn	4c	14	Co	4b	2.55	.
8	Mn	4c	15	Co	4b	2.55	.
8	Mn	4c	16	Co	4b	2.55	.
9	Ga	4d	10	Ga	4d	4.17	.
9	Ga	4d	11	Ga	4d	4.17	.
9	Ga	4d	12	Ga	4d	4.17	.
9	Ga	4d	13	Co	4b	2.55	.
9	Ga	4d	14	Co	4b	2.55	.
9	Ga	4d	15	Co	4b	2.55	.
9	Ga	4d	16	Co	4b	2.55	.
10	Ga	4d	11	Ga	4d	4.17	.
10	Ga	4d	12	Ga	4d	4.17	.
10	Ga	4d	13	Co	4b	2.55	.
10	Ga	4d	14	Co	4b	2.55	.
10	Ga	4d	15	Co	4b	2.55	.
10	Ga	4d	16	Co	4b	2.55	.
11	Ga	4d	12	Ga	4d	4.17	.
11	Ga	4d	13	Co	4b	2.55	.
11	Ga	4d	14	Co	4b	2.55	.
11	Ga	4d	15	Co	4b	2.55	.
11	Ga	4d	16	Co	4b	2.55	.
12	Ga	4d	13	Co	4b	2.55	.
12	Ga	4d	14	Co	4b	2.55	.
12	Ga	4d	15	Co	4b	2.55	.
12	Ga	4d	16	Co	4b	2.55	.
13	Co	4b	14	Co	4b	4.17	.
13	Co	4b	15	Co	4b	4.17	.
13	Co	4b	16	Co	4b	4.17	.
14	Co	4b	15	Co	4b	4.17	.
14	Co	4b	16	Co	4b	4.17	.
15	Co	4b	16	Co	4b	4.17	.

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) = (10, 10, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn2GaCo

ID:

MMD-2736

Explore database:

Compounds with the same formula: Mn2GaCo (1 entry found)

Compounds with the same elements: Mn-Ga-Co (3 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

Mn2GaCo

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)

5.8926

b (Å)

5.8926

c (Å)

5.8926

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

204.611

Density (g/cm3)

7.743

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

33.1 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn2GaCo

1 entry found

Compounds with the same elements: Mn-Ga-Co

3 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Ga-Co system

5 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.82 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.07 T (= 851.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.26 MJ/m3 (= -0.33 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.53

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

Mn₂GaCo

Compounds with the same formula: Mn₂GaCo (1 entry found)

Mn₂GaCo

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂GaCo

18.82 μ_B/cell

1.18 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.07 T (= 851.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.26 MJ/m³ (= -0.33 meV/cell)