NovoMag Database

Material:

Mn₂GaNi

ID:

MMD-2500

Explore database:

Compounds with the same formula: Mn₂GaNi (2 entries found)

Compounds with the same elements: Mn-Ga-Ni (10 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	Mn₂GaNi
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)	5.9639
b (Å)	5.9639
c (Å)	5.9639
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	212.127
Density (g/cm³)	7.461

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-36.9 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: Mn₂GaNi	2 entries found
Compounds with the same elements: Mn-Ga-Ni	10 entries found
Binary compounds in Mn-Ga system	13 entries found
Binary compounds in Mn-Ni system	5 entries found
Binary compounds in Ga-Ni system	13 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	28.74 μ_B/cell
Averaged magnetic moment	1.80 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.58 T (= 1257.3 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	0.01

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	8c	0.250000	0.750000	0.750000	3.23	.	.
2	Mn	8c	0.250000	0.250000	0.750000	3.23	.	.
3	Mn	8c	0.250000	0.250000	0.250000	3.23	.	.
4	Mn	8c	0.250000	0.750000	0.250000	3.23	.	.
5	Mn	8c	0.750000	0.750000	0.250000	3.23	.	.
6	Mn	8c	0.750000	0.250000	0.250000	3.23	.	.
7	Mn	8c	0.750000	0.250000	0.750000	3.23	.	.
8	Mn	8c	0.750000	0.750000	0.750000	3.23	.	.
9	Ga	4a	0.000000	0.000000	0.000000	-0.08	.	.
10	Ga	4a	0.000000	0.500000	0.500000	-0.08	.	.
11	Ga	4a	0.500000	0.000000	0.500000	-0.08	.	.
12	Ga	4a	0.500000	0.500000	0.000000	-0.08	.	.
13	Ni	4b	0.000000	0.000000	0.500000	0.67	.	.
14	Ni	4b	0.000000	0.500000	0.000000	0.67	.	.
15	Ni	4b	0.500000	0.000000	0.000000	0.67	.	.
16	Ni	4b	0.500000	0.500000	0.500000	0.67	.	.

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	8c	2	Mn	8c	2.98	.
1	Mn	8c	3	Mn	8c	4.22	.
1	Mn	8c	4	Mn	8c	2.98	.
1	Mn	8c	5	Mn	8c	4.22	.
1	Mn	8c	6	Mn	8c	5.16	.
1	Mn	8c	7	Mn	8c	4.22	.
1	Mn	8c	8	Mn	8c	2.98	.
1	Mn	8c	9	Ga	4a	2.58	.
1	Mn	8c	10	Ga	4a	2.58	.
1	Mn	8c	11	Ga	4a	2.58	.
1	Mn	8c	12	Ga	4a	2.58	.
1	Mn	8c	13	Ni	4b	2.58	.
1	Mn	8c	14	Ni	4b	2.58	.
1	Mn	8c	15	Ni	4b	2.58	.
1	Mn	8c	16	Ni	4b	2.58	.
2	Mn	8c	3	Mn	8c	2.98	.
2	Mn	8c	4	Mn	8c	4.22	.
2	Mn	8c	5	Mn	8c	5.16	.
2	Mn	8c	6	Mn	8c	4.22	.
2	Mn	8c	7	Mn	8c	2.98	.
2	Mn	8c	8	Mn	8c	4.22	.
2	Mn	8c	9	Ga	4a	2.58	.
2	Mn	8c	10	Ga	4a	2.58	.
2	Mn	8c	11	Ga	4a	2.58	.
2	Mn	8c	12	Ga	4a	2.58	.
2	Mn	8c	13	Ni	4b	2.58	.
2	Mn	8c	14	Ni	4b	2.58	.
2	Mn	8c	15	Ni	4b	2.58	.
2	Mn	8c	16	Ni	4b	2.58	.
3	Mn	8c	4	Mn	8c	2.98	.
3	Mn	8c	5	Mn	8c	4.22	.
3	Mn	8c	6	Mn	8c	2.98	.
3	Mn	8c	7	Mn	8c	4.22	.
3	Mn	8c	8	Mn	8c	5.16	.
3	Mn	8c	9	Ga	4a	2.58	.
3	Mn	8c	10	Ga	4a	2.58	.
3	Mn	8c	11	Ga	4a	2.58	.
3	Mn	8c	12	Ga	4a	2.58	.
3	Mn	8c	13	Ni	4b	2.58	.
3	Mn	8c	14	Ni	4b	2.58	.
3	Mn	8c	15	Ni	4b	2.58	.
3	Mn	8c	16	Ni	4b	2.58	.
4	Mn	8c	5	Mn	8c	2.98	.
4	Mn	8c	6	Mn	8c	4.22	.
4	Mn	8c	7	Mn	8c	5.16	.
4	Mn	8c	8	Mn	8c	4.22	.
4	Mn	8c	9	Ga	4a	2.58	.
4	Mn	8c	10	Ga	4a	2.58	.
4	Mn	8c	11	Ga	4a	2.58	.
4	Mn	8c	12	Ga	4a	2.58	.
4	Mn	8c	13	Ni	4b	2.58	.
4	Mn	8c	14	Ni	4b	2.58	.
4	Mn	8c	15	Ni	4b	2.58	.
4	Mn	8c	16	Ni	4b	2.58	.
5	Mn	8c	6	Mn	8c	2.98	.
5	Mn	8c	7	Mn	8c	4.22	.
5	Mn	8c	8	Mn	8c	2.98	.
5	Mn	8c	9	Ga	4a	2.58	.
5	Mn	8c	10	Ga	4a	2.58	.
5	Mn	8c	11	Ga	4a	2.58	.
5	Mn	8c	12	Ga	4a	2.58	.
5	Mn	8c	13	Ni	4b	2.58	.
5	Mn	8c	14	Ni	4b	2.58	.
5	Mn	8c	15	Ni	4b	2.58	.
5	Mn	8c	16	Ni	4b	2.58	.
6	Mn	8c	7	Mn	8c	2.98	.
6	Mn	8c	8	Mn	8c	4.22	.
6	Mn	8c	9	Ga	4a	2.58	.
6	Mn	8c	10	Ga	4a	2.58	.
6	Mn	8c	11	Ga	4a	2.58	.
6	Mn	8c	12	Ga	4a	2.58	.
6	Mn	8c	13	Ni	4b	2.58	.
6	Mn	8c	14	Ni	4b	2.58	.
6	Mn	8c	15	Ni	4b	2.58	.
6	Mn	8c	16	Ni	4b	2.58	.
7	Mn	8c	8	Mn	8c	2.98	.
7	Mn	8c	9	Ga	4a	2.58	.
7	Mn	8c	10	Ga	4a	2.58	.
7	Mn	8c	11	Ga	4a	2.58	.
7	Mn	8c	12	Ga	4a	2.58	.
7	Mn	8c	13	Ni	4b	2.58	.
7	Mn	8c	14	Ni	4b	2.58	.
7	Mn	8c	15	Ni	4b	2.58	.
7	Mn	8c	16	Ni	4b	2.58	.
8	Mn	8c	9	Ga	4a	2.58	.
8	Mn	8c	10	Ga	4a	2.58	.
8	Mn	8c	11	Ga	4a	2.58	.
8	Mn	8c	12	Ga	4a	2.58	.
8	Mn	8c	13	Ni	4b	2.58	.
8	Mn	8c	14	Ni	4b	2.58	.
8	Mn	8c	15	Ni	4b	2.58	.
8	Mn	8c	16	Ni	4b	2.58	.
9	Ga	4a	10	Ga	4a	4.22	.
9	Ga	4a	11	Ga	4a	4.22	.
9	Ga	4a	12	Ga	4a	4.22	.
9	Ga	4a	13	Ni	4b	2.98	.
9	Ga	4a	14	Ni	4b	2.98	.
9	Ga	4a	15	Ni	4b	2.98	.
9	Ga	4a	16	Ni	4b	5.16	.
10	Ga	4a	11	Ga	4a	4.22	.
10	Ga	4a	12	Ga	4a	4.22	.
10	Ga	4a	13	Ni	4b	2.98	.
10	Ga	4a	14	Ni	4b	2.98	.
10	Ga	4a	15	Ni	4b	5.16	.
10	Ga	4a	16	Ni	4b	2.98	.
11	Ga	4a	12	Ga	4a	4.22	.
11	Ga	4a	13	Ni	4b	2.98	.
11	Ga	4a	14	Ni	4b	5.16	.
11	Ga	4a	15	Ni	4b	2.98	.
11	Ga	4a	16	Ni	4b	2.98	.
12	Ga	4a	13	Ni	4b	5.16	.
12	Ga	4a	14	Ni	4b	2.98	.
12	Ga	4a	15	Ni	4b	2.98	.
12	Ga	4a	16	Ni	4b	2.98	.
13	Ni	4b	14	Ni	4b	4.22	.
13	Ni	4b	15	Ni	4b	4.22	.
13	Ni	4b	16	Ni	4b	4.22	.
14	Ni	4b	15	Ni	4b	4.22	.
14	Ni	4b	16	Ni	4b	4.22	.
15	Ni	4b	16	Ni	4b	4.22	.

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:

Mn2GaNi

ID:

MMD-2500

Explore database:

Compounds with the same formula: Mn2GaNi (2 entries found)

Compounds with the same elements: Mn-Ga-Ni (10 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

Mn2GaNi

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)

5.9639

b (Å)

5.9639

c (Å)

5.9639

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

212.127

Density (g/cm3)

7.461

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-36.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn2GaNi

2 entries found

Compounds with the same elements: Mn-Ga-Ni

10 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Ga-Ni system

13 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

28.74 μB/cell

Averaged magnetic moment

1.80 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 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

0.01

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

Mn₂GaNi

Compounds with the same formula: Mn₂GaNi (2 entries found)

Mn₂GaNi

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂GaNi

28.74 μ_B/cell

1.80 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.58 T (= 1257.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)