NovoMag Database

Material:

MnGaN₂

ID:

MMD-2955

Explore database:

Compounds with the same formula: MnGaN₂ (2 entries found)

Compounds with the same elements: Mn-Ga-N (6 entries found)

Space group:

Crystal system	orthorhombic
Space group number	51
Hermann-Mauguin	Pmma
Hall	-P 2a 2a
Point group	mmm

Structure data:

Normalized formula	MnGaN₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.2764
b (Å)	2.9190
c (Å)	5.5599
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	85.633
Density (g/cm³)	5.921

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	359.9 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: MnGaN₂	2 entries found
Compounds with the same elements: Mn-Ga-N	6 entries found
Binary compounds in Mn-Ga system	13 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Ga-N system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.38 μ_B/cell
Averaged magnetic moment	0.67 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.73 T (= 580.9 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	Mn	2c	0.000000	0.500000	0.500000	2.30	.	.
2	Mn	2c	0.000000	0.000000	0.500000	2.30	.	.
3	Ga	2e	0.000000	0.250000	0.908628	0.02	.	.
4	Ga	2e	0.000000	0.750000	0.091372	0.02	.	.
5	N	2e	0.000000	0.250000	0.239866	-0.03	.	.
6	N	2e	0.000000	0.750000	0.760134	-0.03	.	.
7	N	2f	0.500000	0.250000	0.665252	-0.01	.	.
8	N	2f	0.500000	0.750000	0.334748	-0.01	.	.

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	2c	2	Mn	2c	1.46	.
1	Mn	2c	3	Ga	2e	2.39	.
1	Mn	2c	4	Ga	2e	2.39	.
1	Mn	2c	5	N	2e	1.62	.
1	Mn	2c	6	N	2e	1.62	.
1	Mn	2c	7	N	2f	2.89	.
1	Mn	2c	8	N	2f	2.89	.
2	Mn	2c	3	Ga	2e	2.39	.
2	Mn	2c	4	Ga	2e	2.39	.
2	Mn	2c	5	N	2e	1.62	.
2	Mn	2c	6	N	2e	1.62	.
2	Mn	2c	7	N	2f	2.89	.
2	Mn	2c	8	N	2f	2.89	.
3	Ga	2e	4	Ga	2e	1.78	.
3	Ga	2e	5	N	2e	1.84	.
3	Ga	2e	6	N	2e	1.68	.
3	Ga	2e	7	N	2f	2.96	.
3	Ga	2e	8	N	2f	3.83	.
4	Ga	2e	5	N	2e	1.68	.
4	Ga	2e	6	N	2e	1.84	.
4	Ga	2e	7	N	2f	3.83	.
4	Ga	2e	8	N	2f	2.96	.
5	N	2e	6	N	2e	3.04	.
5	N	2e	7	N	2f	3.54	.
5	N	2e	8	N	2f	3.06	.
6	N	2e	7	N	2f	3.06	.
6	N	2e	8	N	2f	3.54	.
7	N	2f	8	N	2f	2.35	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

MnGaN2

ID:

MMD-2955

Explore database:

Compounds with the same formula: MnGaN2 (2 entries found)

Compounds with the same elements: Mn-Ga-N (6 entries found)

Space group:

Crystal system

orthorhombic

Space group number

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

MnGaN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.2764

b (Å)

2.9190

c (Å)

5.5599

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

85.633

Density (g/cm3)

5.921

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

359.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnGaN2

2 entries found

Compounds with the same elements: Mn-Ga-N

6 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ga-N system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.38 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 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:

MnGaN₂

Compounds with the same formula: MnGaN₂ (2 entries found)

MnGaN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnGaN₂

5.38 μ_B/cell

0.67 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.73 T (= 580.9 emu/cm³)

Curie temperature, T_C