NovoMag Database

Material:

Mn₂NiN₂

ID:

MMD-2699

Explore database:

Compounds with the same formula: Mn₂NiN₂ (3 entries found)

Compounds with the same elements: Mn-Ni-N (11 entries found)

Space group:

Crystal system	orthorhombic
Space group number	36
Hermann-Mauguin	Cmc2_1
Hall	C 2c -2
Point group	mm2

Structure data:

Normalized formula	Mn₂NiN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	6.6693
b (Å)	6.0759
c (Å)	5.4204
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	219.646
Density (g/cm³)	5.945

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-18.5 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: Mn₂NiN₂	3 entries found
Compounds with the same elements: Mn-Ni-N	11 entries found
Binary compounds in Mn-Ni system	5 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Ni-N system	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	12.41 μ_B/cell
Averaged magnetic moment	0.62 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.66 T (= 525.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.48 MJ/m³ (= 2.03 meV/cell)
Magnetic anisotropy constant, K^b-c	0.62 MJ/m³ (= 0.86 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.85 MJ/m³ (= -1.17 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	2.08

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	8b	0.150327	0.180090	0.168343	1.32	.	.
2	Mn	8b	0.150327	0.819910	0.168343	1.32	.	.
3	Mn	8b	0.849673	0.819910	0.668343	1.32	.	.
4	Mn	8b	0.849673	0.180090	0.668343	1.32	.	.
5	Mn	8b	0.650327	0.680090	0.168343	1.32	.	.
6	Mn	8b	0.650327	0.319910	0.168343	1.32	.	.
7	Mn	8b	0.349673	0.319910	0.668343	1.32	.	.
8	Mn	8b	0.349673	0.680090	0.668343	1.32	.	.
9	Ni	4a	0.972895	0.500000	0.389630	0.11	.	.
10	Ni	4a	0.027105	0.500000	0.889630	0.11	.	.
11	Ni	4a	0.472895	0.000000	0.389630	0.11	.	.
12	Ni	4a	0.527105	0.000000	0.889630	0.11	.	.
13	N	8b	0.106214	0.229680	0.840042	-0.08	.	.
14	N	8b	0.106214	0.770320	0.840042	-0.08	.	.
15	N	8b	0.893786	0.770320	0.340042	-0.08	.	.
16	N	8b	0.893786	0.229680	0.340042	-0.08	.	.
17	N	8b	0.606214	0.729680	0.840042	-0.08	.	.
18	N	8b	0.606214	0.270320	0.840042	-0.08	.	.
19	N	8b	0.393786	0.270320	0.340042	-0.08	.	.
20	N	8b	0.393786	0.729680	0.340042	-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	8b	2	Mn	8b	2.19	.
1	Mn	8b	3	Mn	8b	4.02	.
1	Mn	8b	4	Mn	8b	3.37	.
1	Mn	8b	5	Mn	8b	4.51	.
1	Mn	8b	6	Mn	8b	3.44	.
1	Mn	8b	7	Mn	8b	3.14	.
1	Mn	8b	8	Mn	8b	4.28	.
1	Mn	8b	9	Ni	4a	2.57	.
1	Mn	8b	10	Ni	4a	2.60	.
1	Mn	8b	11	Ni	4a	2.70	.
1	Mn	8b	12	Ni	4a	3.13	.
1	Mn	8b	13	N	8b	1.83	.
1	Mn	8b	14	N	8b	3.07	.
1	Mn	8b	15	N	8b	3.16	.
1	Mn	8b	16	N	8b	1.97	.
1	Mn	8b	17	N	8b	4.46	.
1	Mn	8b	18	N	8b	3.57	.
1	Mn	8b	19	N	8b	1.95	.
1	Mn	8b	20	N	8b	3.32	.
2	Mn	8b	3	Mn	8b	3.37	.
2	Mn	8b	4	Mn	8b	4.02	.
2	Mn	8b	5	Mn	8b	3.44	.
2	Mn	8b	6	Mn	8b	4.51	.
2	Mn	8b	7	Mn	8b	4.28	.
2	Mn	8b	8	Mn	8b	3.14	.
2	Mn	8b	9	Ni	4a	2.57	.
2	Mn	8b	10	Ni	4a	2.60	.
2	Mn	8b	11	Ni	4a	2.70	.
2	Mn	8b	12	Ni	4a	3.13	.
2	Mn	8b	13	N	8b	3.07	.
2	Mn	8b	14	N	8b	1.83	.
2	Mn	8b	15	N	8b	1.97	.
2	Mn	8b	16	N	8b	3.16	.
2	Mn	8b	17	N	8b	3.57	.
2	Mn	8b	18	N	8b	4.46	.
2	Mn	8b	19	N	8b	3.32	.
2	Mn	8b	20	N	8b	1.95	.
3	Mn	8b	4	Mn	8b	2.19	.
3	Mn	8b	5	Mn	8b	3.14	.
3	Mn	8b	6	Mn	8b	4.28	.
3	Mn	8b	7	Mn	8b	4.51	.
3	Mn	8b	8	Mn	8b	3.44	.
3	Mn	8b	9	Ni	4a	2.60	.
3	Mn	8b	10	Ni	4a	2.57	.
3	Mn	8b	11	Ni	4a	3.13	.
3	Mn	8b	12	Ni	4a	2.70	.
3	Mn	8b	13	N	8b	3.16	.
3	Mn	8b	14	N	8b	1.97	.
3	Mn	8b	15	N	8b	1.83	.
3	Mn	8b	16	N	8b	3.07	.
3	Mn	8b	17	N	8b	1.95	.
3	Mn	8b	18	N	8b	3.32	.
3	Mn	8b	19	N	8b	4.46	.
3	Mn	8b	20	N	8b	3.57	.
4	Mn	8b	5	Mn	8b	4.28	.
4	Mn	8b	6	Mn	8b	3.14	.
4	Mn	8b	7	Mn	8b	3.44	.
4	Mn	8b	8	Mn	8b	4.51	.
4	Mn	8b	9	Ni	4a	2.60	.
4	Mn	8b	10	Ni	4a	2.57	.
4	Mn	8b	11	Ni	4a	3.13	.
4	Mn	8b	12	Ni	4a	2.70	.
4	Mn	8b	13	N	8b	1.97	.
4	Mn	8b	14	N	8b	3.16	.
4	Mn	8b	15	N	8b	3.07	.
4	Mn	8b	16	N	8b	1.83	.
4	Mn	8b	17	N	8b	3.32	.
4	Mn	8b	18	N	8b	1.95	.
4	Mn	8b	19	N	8b	3.57	.
4	Mn	8b	20	N	8b	4.46	.
5	Mn	8b	6	Mn	8b	2.19	.
5	Mn	8b	7	Mn	8b	4.02	.
5	Mn	8b	8	Mn	8b	3.37	.
5	Mn	8b	9	Ni	4a	2.70	.
5	Mn	8b	10	Ni	4a	3.13	.
5	Mn	8b	11	Ni	4a	2.57	.
5	Mn	8b	12	Ni	4a	2.60	.
5	Mn	8b	13	N	8b	4.46	.
5	Mn	8b	14	N	8b	3.57	.
5	Mn	8b	15	N	8b	1.95	.
5	Mn	8b	16	N	8b	3.32	.
5	Mn	8b	17	N	8b	1.83	.
5	Mn	8b	18	N	8b	3.07	.
5	Mn	8b	19	N	8b	3.16	.
5	Mn	8b	20	N	8b	1.97	.
6	Mn	8b	7	Mn	8b	3.37	.
6	Mn	8b	8	Mn	8b	4.02	.
6	Mn	8b	9	Ni	4a	2.70	.
6	Mn	8b	10	Ni	4a	3.13	.
6	Mn	8b	11	Ni	4a	2.57	.
6	Mn	8b	12	Ni	4a	2.60	.
6	Mn	8b	13	N	8b	3.57	.
6	Mn	8b	14	N	8b	4.46	.
6	Mn	8b	15	N	8b	3.32	.
6	Mn	8b	16	N	8b	1.95	.
6	Mn	8b	17	N	8b	3.07	.
6	Mn	8b	18	N	8b	1.83	.
6	Mn	8b	19	N	8b	1.97	.
6	Mn	8b	20	N	8b	3.16	.
7	Mn	8b	8	Mn	8b	2.19	.
7	Mn	8b	9	Ni	4a	3.13	.
7	Mn	8b	10	Ni	4a	2.70	.
7	Mn	8b	11	Ni	4a	2.60	.
7	Mn	8b	12	Ni	4a	2.57	.
7	Mn	8b	13	N	8b	1.95	.
7	Mn	8b	14	N	8b	3.32	.
7	Mn	8b	15	N	8b	4.46	.
7	Mn	8b	16	N	8b	3.57	.
7	Mn	8b	17	N	8b	3.16	.
7	Mn	8b	18	N	8b	1.97	.
7	Mn	8b	19	N	8b	1.83	.
7	Mn	8b	20	N	8b	3.07	.
8	Mn	8b	9	Ni	4a	3.13	.
8	Mn	8b	10	Ni	4a	2.70	.
8	Mn	8b	11	Ni	4a	2.60	.
8	Mn	8b	12	Ni	4a	2.57	.
8	Mn	8b	13	N	8b	3.32	.
8	Mn	8b	14	N	8b	1.95	.
8	Mn	8b	15	N	8b	3.57	.
8	Mn	8b	16	N	8b	4.46	.
8	Mn	8b	17	N	8b	1.97	.
8	Mn	8b	18	N	8b	3.16	.
8	Mn	8b	19	N	8b	3.07	.
8	Mn	8b	20	N	8b	1.83	.
9	Ni	4a	10	Ni	4a	2.73	.
9	Ni	4a	11	Ni	4a	4.51	.
9	Ni	4a	12	Ni	4a	5.04	.
9	Ni	4a	13	N	8b	3.07	.
9	Ni	4a	14	N	8b	3.07	.
9	Ni	4a	15	N	8b	1.75	.
9	Ni	4a	16	N	8b	1.75	.
9	Ni	4a	17	N	8b	3.73	.
9	Ni	4a	18	N	8b	3.73	.
9	Ni	4a	19	N	8b	3.15	.
9	Ni	4a	20	N	8b	3.15	.
10	Ni	4a	11	Ni	4a	5.04	.
10	Ni	4a	12	Ni	4a	4.51	.
10	Ni	4a	13	N	8b	1.75	.
10	Ni	4a	14	N	8b	1.75	.
10	Ni	4a	15	N	8b	3.07	.
10	Ni	4a	16	N	8b	3.07	.
10	Ni	4a	17	N	8b	3.15	.
10	Ni	4a	18	N	8b	3.15	.
10	Ni	4a	19	N	8b	3.73	.
10	Ni	4a	20	N	8b	3.73	.
11	Ni	4a	12	Ni	4a	2.73	.
11	Ni	4a	13	N	8b	3.73	.
11	Ni	4a	14	N	8b	3.73	.
11	Ni	4a	15	N	8b	3.15	.
11	Ni	4a	16	N	8b	3.15	.
11	Ni	4a	17	N	8b	3.07	.
11	Ni	4a	18	N	8b	3.07	.
11	Ni	4a	19	N	8b	1.75	.
11	Ni	4a	20	N	8b	1.75	.
12	Ni	4a	13	N	8b	3.15	.
12	Ni	4a	14	N	8b	3.15	.
12	Ni	4a	15	N	8b	3.73	.
12	Ni	4a	16	N	8b	3.73	.
12	Ni	4a	17	N	8b	1.75	.
12	Ni	4a	18	N	8b	1.75	.
12	Ni	4a	19	N	8b	3.07	.
12	Ni	4a	20	N	8b	3.07	.
13	N	8b	14	N	8b	2.79	.
13	N	8b	15	N	8b	4.14	.
13	N	8b	16	N	8b	3.06	.
13	N	8b	17	N	8b	4.51	.
13	N	8b	18	N	8b	3.34	.
13	N	8b	19	N	8b	3.33	.
13	N	8b	20	N	8b	4.50	.
14	N	8b	15	N	8b	3.06	.
14	N	8b	16	N	8b	4.14	.
14	N	8b	17	N	8b	3.34	.
14	N	8b	18	N	8b	4.51	.
14	N	8b	19	N	8b	4.50	.
14	N	8b	20	N	8b	3.33	.
15	N	8b	16	N	8b	2.79	.
15	N	8b	17	N	8b	3.33	.
15	N	8b	18	N	8b	4.50	.
15	N	8b	19	N	8b	4.51	.
15	N	8b	20	N	8b	3.34	.
16	N	8b	17	N	8b	4.50	.
16	N	8b	18	N	8b	3.33	.
16	N	8b	19	N	8b	3.34	.
16	N	8b	20	N	8b	4.51	.
17	N	8b	18	N	8b	2.79	.
17	N	8b	19	N	8b	4.14	.
17	N	8b	20	N	8b	3.06	.
18	N	8b	19	N	8b	3.06	.
18	N	8b	20	N	8b	4.14	.
19	N	8b	20	N	8b	2.79	.

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) = (8, 8, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn2NiN2

ID:

MMD-2699

Explore database:

Compounds with the same formula: Mn2NiN2 (3 entries found)

Compounds with the same elements: Mn-Ni-N (11 entries found)

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2NiN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.6693

b (Å)

6.0759

c (Å)

5.4204

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

219.646

Density (g/cm3)

5.945

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-18.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn2NiN2

3 entries found

Compounds with the same elements: Mn-Ni-N

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.41 μB/cell

Averaged magnetic moment

0.62 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.48 MJ/m3 (= 2.03 meV/cell)

Magnetic anisotropy constant, Kb-c

0.62 MJ/m3 (= 0.86 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.85 MJ/m3 (= -1.17 meV/cell)

Magnetic easy axis

Mn₂NiN₂

Compounds with the same formula: Mn₂NiN₂ (3 entries found)

Mn₂NiN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂NiN₂

12.41 μ_B/cell

0.62 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.66 T (= 525.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.48 MJ/m³ (= 2.03 meV/cell)

Magnetic anisotropy constant, K^b-c

0.62 MJ/m³ (= 0.86 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.85 MJ/m³ (= -1.17 meV/cell)