NovoMag Database

Material:

MnGeN₂

ID:

MMD-3020

Explore database:

Compounds with the same formula: MnGeN₂ (1 entry found)

Compounds with the same elements: Mn-Ge-N (5 entries found)

Space group:

Crystal system	orthorhombic
Space group number	33
Hermann-Mauguin	Pna2_1
Hall	P 2c -2n
Point group	mm2

Structure data:

Normalized formula	MnGeN₂
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)	5.5599
b (Å)	6.6995
c (Å)	5.3170
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	198.048
Density (g/cm³)	5.218

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-14.2 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: MnGeN₂	1 entry found
Compounds with the same elements: Mn-Ge-N	5 entries found
Binary compounds in Mn-Ge system	14 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Ge-N system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	20.00 μ_B/cell
Averaged magnetic moment	1.25 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.18 T (= 939.0 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	4a	0.998001	0.581423	0.875962	3.90	.	.
2	Mn	4a	0.498001	0.918577	0.375962	3.90	.	.
3	Mn	4a	0.498001	0.418577	0.124038	3.90	.	.
4	Mn	4a	0.998001	0.081423	0.624038	3.90	.	.
5	Ge	4a	0.000860	0.072022	0.125380	0.03	.	.
6	Ge	4a	0.500860	0.927978	0.874620	0.03	.	.
7	Ge	4a	0.500860	0.427978	0.625380	0.03	.	.
8	Ge	4a	0.000860	0.572022	0.374620	0.03	.	.
9	N	4a	0.398649	0.602779	0.854339	0.08	.	.
10	N	4a	0.898649	0.397221	0.145661	0.08	.	.
11	N	4a	0.898649	0.897221	0.354339	0.08	.	.
12	N	4a	0.398649	0.102779	0.645661	0.08	.	.
13	N	4a	0.355490	0.560376	0.394485	0.08	.	.
14	N	4a	0.355490	0.060376	0.105515	0.08	.	.
15	N	4a	0.855490	0.939624	0.894485	0.08	.	.
16	N	4a	0.855490	0.439624	0.605515	0.08	.	.

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	4.46	.
1	Mn	4a	3	Mn	4a	3.26	.
1	Mn	4a	4	Mn	4a	3.61	.
1	Mn	4a	5	Ge	4a	3.54	.
1	Mn	4a	6	Ge	4a	3.61	.
1	Mn	4a	7	Ge	4a	3.24	.
1	Mn	4a	8	Ge	4a	2.65	.
1	Mn	4a	9	N	4a	2.24	.
1	Mn	4a	10	N	4a	1.97	.
1	Mn	4a	11	N	4a	3.35	.
1	Mn	4a	12	N	4a	4.09	.
1	Mn	4a	13	N	4a	3.24	.
1	Mn	4a	14	N	4a	3.97	.
1	Mn	4a	15	N	4a	2.53	.
1	Mn	4a	16	N	4a	1.90	.
2	Mn	4a	3	Mn	4a	3.61	.
2	Mn	4a	4	Mn	4a	3.26	.
2	Mn	4a	5	Ge	4a	3.24	.
2	Mn	4a	6	Ge	4a	2.65	.
2	Mn	4a	7	Ge	4a	3.54	.
2	Mn	4a	8	Ge	4a	3.61	.
2	Mn	4a	9	N	4a	3.35	.
2	Mn	4a	10	N	4a	4.09	.
2	Mn	4a	11	N	4a	2.24	.
2	Mn	4a	12	N	4a	1.97	.
2	Mn	4a	13	N	4a	2.53	.
2	Mn	4a	14	N	4a	1.90	.
2	Mn	4a	15	N	4a	3.24	.
2	Mn	4a	16	N	4a	3.97	.
3	Mn	4a	4	Mn	4a	4.46	.
3	Mn	4a	5	Ge	4a	3.61	.
3	Mn	4a	6	Ge	4a	3.54	.
3	Mn	4a	7	Ge	4a	2.65	.
3	Mn	4a	8	Ge	4a	3.24	.
3	Mn	4a	9	N	4a	1.97	.
3	Mn	4a	10	N	4a	2.24	.
3	Mn	4a	11	N	4a	4.09	.
3	Mn	4a	12	N	4a	3.35	.
3	Mn	4a	13	N	4a	1.90	.
3	Mn	4a	14	N	4a	2.53	.
3	Mn	4a	15	N	4a	3.97	.
3	Mn	4a	16	N	4a	3.24	.
4	Mn	4a	5	Ge	4a	2.65	.
4	Mn	4a	6	Ge	4a	3.24	.
4	Mn	4a	7	Ge	4a	3.61	.
4	Mn	4a	8	Ge	4a	3.54	.
4	Mn	4a	9	N	4a	4.09	.
4	Mn	4a	10	N	4a	3.35	.
4	Mn	4a	11	N	4a	1.97	.
4	Mn	4a	12	N	4a	2.24	.
4	Mn	4a	13	N	4a	3.97	.
4	Mn	4a	14	N	4a	3.24	.
4	Mn	4a	15	N	4a	1.90	.
4	Mn	4a	16	N	4a	2.53	.
5	Ge	4a	6	Ge	4a	3.23	.
5	Ge	4a	7	Ge	4a	4.53	.
5	Ge	4a	8	Ge	4a	3.60	.
5	Ge	4a	9	N	4a	4.11	.
5	Ge	4a	10	N	4a	2.25	.
5	Ge	4a	11	N	4a	1.78	.
5	Ge	4a	12	N	4a	3.38	.
5	Ge	4a	13	N	4a	4.08	.
5	Ge	4a	14	N	4a	1.98	.
5	Ge	4a	15	N	4a	1.72	.
5	Ge	4a	16	N	4a	3.64	.
6	Ge	4a	7	Ge	4a	3.60	.
6	Ge	4a	8	Ge	4a	4.53	.
6	Ge	4a	9	N	4a	2.25	.
6	Ge	4a	10	N	4a	4.11	.
6	Ge	4a	11	N	4a	3.38	.
6	Ge	4a	12	N	4a	1.78	.
6	Ge	4a	13	N	4a	3.64	.
6	Ge	4a	14	N	4a	1.72	.
6	Ge	4a	15	N	4a	1.98	.
6	Ge	4a	16	N	4a	4.08	.
7	Ge	4a	8	Ge	4a	3.23	.
7	Ge	4a	9	N	4a	1.78	.
7	Ge	4a	10	N	4a	3.38	.
7	Ge	4a	11	N	4a	4.11	.
7	Ge	4a	12	N	4a	2.25	.
7	Ge	4a	13	N	4a	1.72	.
7	Ge	4a	14	N	4a	3.64	.
7	Ge	4a	15	N	4a	4.08	.
7	Ge	4a	16	N	4a	1.98	.
8	Ge	4a	9	N	4a	3.38	.
8	Ge	4a	10	N	4a	1.78	.
8	Ge	4a	11	N	4a	2.25	.
8	Ge	4a	12	N	4a	4.11	.
8	Ge	4a	13	N	4a	1.98	.
8	Ge	4a	14	N	4a	4.08	.
8	Ge	4a	15	N	4a	3.64	.
8	Ge	4a	16	N	4a	1.72	.
9	N	4a	10	N	4a	3.47	.
9	N	4a	11	N	4a	4.32	.
9	N	4a	12	N	4a	3.53	.
9	N	4a	13	N	4a	2.47	.
9	N	4a	14	N	4a	3.35	.
9	N	4a	15	N	4a	3.40	.
9	N	4a	16	N	4a	3.07	.
10	N	4a	11	N	4a	3.53	.
10	N	4a	12	N	4a	4.32	.
10	N	4a	13	N	4a	3.07	.
10	N	4a	14	N	4a	3.40	.
10	N	4a	15	N	4a	3.35	.
10	N	4a	16	N	4a	2.47	.
11	N	4a	12	N	4a	3.47	.
11	N	4a	13	N	4a	3.40	.
11	N	4a	14	N	4a	3.07	.
11	N	4a	15	N	4a	2.47	.
11	N	4a	16	N	4a	3.35	.
12	N	4a	13	N	4a	3.35	.
12	N	4a	14	N	4a	2.47	.
12	N	4a	15	N	4a	3.07	.
12	N	4a	16	N	4a	3.40	.
13	N	4a	14	N	4a	3.69	.
13	N	4a	15	N	4a	4.61	.
13	N	4a	16	N	4a	3.11	.
14	N	4a	15	N	4a	3.11	.
14	N	4a	16	N	4a	4.61	.
15	N	4a	16	N	4a	3.69	.

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:

MnGeN2

ID:

MMD-3020

Explore database:

Compounds with the same formula: MnGeN2 (1 entry found)

Compounds with the same elements: Mn-Ge-N (5 entries found)

Space group:

Crystal system

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnGeN2

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)

5.5599

b (Å)

6.6995

c (Å)

5.3170

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.048

Density (g/cm3)

5.218

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-14.2 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnGeN2

1 entry found

Compounds with the same elements: Mn-Ge-N

5 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ge-N system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.00 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.18 T (= 939.0 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:

MnGeN₂

Compounds with the same formula: MnGeN₂ (1 entry found)

MnGeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnGeN₂

20.00 μ_B/cell

1.25 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.18 T (= 939.0 emu/cm³)

Curie temperature, T_C