NovoMag Database

Material:

Mn₅NiN₄

ID:

MMD-2666

Explore database:

Compounds with the same formula: Mn₅NiN₄ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	59
Hermann-Mauguin	Pmmn
Hall	P 2 2ab -1ab
Point group	mmm

Structure data:

Normalized formula	Mn₅NiN₄
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	5.5130
b (Å)	7.7895
c (Å)	4.9003
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	210.438
Density (g/cm³)	6.146

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-101.1 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: Mn₅NiN₄	1 entry 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	13.47 μ_B/cell
Averaged magnetic moment	0.67 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.75 T (= 596.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.88 MJ/m³ (= 2.47 meV/cell)
Magnetic anisotropy constant, K^b-c	1.45 MJ/m³ (= 1.90 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.43 MJ/m³ (= -0.57 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	2.06

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	8g	0.746137	0.260976	0.285264	1.60	.	.
2	Mn	8g	0.746137	0.260976	0.714736	1.60	.	.
3	Mn	8g	0.746137	0.739024	0.285264	1.60	.	.
4	Mn	8g	0.746137	0.739024	0.714736	1.60	.	.
5	Mn	8g	0.253863	0.239024	0.214736	1.60	.	.
6	Mn	8g	0.253863	0.239024	0.785264	1.60	.	.
7	Mn	8g	0.253863	0.760976	0.214736	1.60	.	.
8	Mn	8g	0.253863	0.760976	0.785264	1.60	.	.
9	Mn	2a	0.170070	0.500000	0.500000	-0.74	.	.
10	Mn	2a	0.829930	0.000000	0.000000	-0.74	.	.
11	Ni	2b	0.094889	0.000000	0.500000	0.23	.	.
12	Ni	2b	0.905111	0.500000	0.000000	0.23	.	.
13	N	4e	0.891641	0.726331	0.500000	-0.05	.	.
14	N	4e	0.891641	0.273669	0.500000	-0.05	.	.
15	N	4e	0.108359	0.773669	0.000000	-0.05	.	.
16	N	4e	0.108359	0.226331	0.000000	-0.05	.	.
17	N	4f	0.444395	0.500000	0.317326	-0.08	.	.
18	N	4f	0.444395	0.500000	0.682674	-0.08	.	.
19	N	4f	0.555605	0.000000	0.182674	-0.08	.	.
20	N	4f	0.555605	0.000000	0.817326	-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	8g	2	Mn	8g	2.10	.
1	Mn	8g	3	Mn	8g	3.72	.
1	Mn	8g	4	Mn	8g	4.28	.
1	Mn	8g	5	Mn	8g	2.74	.
1	Mn	8g	6	Mn	8g	3.66	.
1	Mn	8g	7	Mn	8g	4.76	.
1	Mn	8g	8	Mn	8g	5.34	.
1	Mn	8g	9	Mn	2a	3.17	.
1	Mn	8g	10	Mn	2a	2.51	.
1	Mn	8g	11	Ni	2b	2.99	.
1	Mn	8g	12	Ni	2b	2.49	.
1	Mn	8g	13	N	4e	3.86	.
1	Mn	8g	14	N	4e	1.33	.
1	Mn	8g	15	N	4e	4.51	.
1	Mn	8g	16	N	4e	2.45	.
1	Mn	8g	17	N	4f	2.50	.
1	Mn	8g	18	N	4f	3.17	.
1	Mn	8g	19	N	4f	2.34	.
1	Mn	8g	20	N	4f	3.24	.
2	Mn	8g	3	Mn	8g	4.28	.
2	Mn	8g	4	Mn	8g	3.72	.
2	Mn	8g	5	Mn	8g	3.66	.
2	Mn	8g	6	Mn	8g	2.74	.
2	Mn	8g	7	Mn	8g	5.34	.
2	Mn	8g	8	Mn	8g	4.76	.
2	Mn	8g	9	Mn	2a	3.17	.
2	Mn	8g	10	Mn	2a	2.51	.
2	Mn	8g	11	Ni	2b	2.99	.
2	Mn	8g	12	Ni	2b	2.49	.
2	Mn	8g	13	N	4e	3.86	.
2	Mn	8g	14	N	4e	1.33	.
2	Mn	8g	15	N	4e	4.51	.
2	Mn	8g	16	N	4e	2.45	.
2	Mn	8g	17	N	4f	3.17	.
2	Mn	8g	18	N	4f	2.50	.
2	Mn	8g	19	N	4f	3.24	.
2	Mn	8g	20	N	4f	2.34	.
3	Mn	8g	4	Mn	8g	2.10	.
3	Mn	8g	5	Mn	8g	4.76	.
3	Mn	8g	6	Mn	8g	5.34	.
3	Mn	8g	7	Mn	8g	2.74	.
3	Mn	8g	8	Mn	8g	3.66	.
3	Mn	8g	9	Mn	2a	3.17	.
3	Mn	8g	10	Mn	2a	2.51	.
3	Mn	8g	11	Ni	2b	2.99	.
3	Mn	8g	12	Ni	2b	2.49	.
3	Mn	8g	13	N	4e	1.33	.
3	Mn	8g	14	N	4e	3.86	.
3	Mn	8g	15	N	4e	2.45	.
3	Mn	8g	16	N	4e	4.51	.
3	Mn	8g	17	N	4f	2.50	.
3	Mn	8g	18	N	4f	3.17	.
3	Mn	8g	19	N	4f	2.34	.
3	Mn	8g	20	N	4f	3.24	.
4	Mn	8g	5	Mn	8g	5.34	.
4	Mn	8g	6	Mn	8g	4.76	.
4	Mn	8g	7	Mn	8g	3.66	.
4	Mn	8g	8	Mn	8g	2.74	.
4	Mn	8g	9	Mn	2a	3.17	.
4	Mn	8g	10	Mn	2a	2.51	.
4	Mn	8g	11	Ni	2b	2.99	.
4	Mn	8g	12	Ni	2b	2.49	.
4	Mn	8g	13	N	4e	1.33	.
4	Mn	8g	14	N	4e	3.86	.
4	Mn	8g	15	N	4e	2.45	.
4	Mn	8g	16	N	4e	4.51	.
4	Mn	8g	17	N	4f	3.17	.
4	Mn	8g	18	N	4f	2.50	.
4	Mn	8g	19	N	4f	3.24	.
4	Mn	8g	20	N	4f	2.34	.
5	Mn	8g	6	Mn	8g	2.10	.
5	Mn	8g	7	Mn	8g	3.72	.
5	Mn	8g	8	Mn	8g	4.28	.
5	Mn	8g	9	Mn	2a	2.51	.
5	Mn	8g	10	Mn	2a	3.17	.
5	Mn	8g	11	Ni	2b	2.49	.
5	Mn	8g	12	Ni	2b	2.99	.
5	Mn	8g	13	N	4e	4.51	.
5	Mn	8g	14	N	4e	2.45	.
5	Mn	8g	15	N	4e	3.86	.
5	Mn	8g	16	N	4e	1.33	.
5	Mn	8g	17	N	4f	2.34	.
5	Mn	8g	18	N	4f	3.24	.
5	Mn	8g	19	N	4f	2.50	.
5	Mn	8g	20	N	4f	3.17	.
6	Mn	8g	7	Mn	8g	4.28	.
6	Mn	8g	8	Mn	8g	3.72	.
6	Mn	8g	9	Mn	2a	2.51	.
6	Mn	8g	10	Mn	2a	3.17	.
6	Mn	8g	11	Ni	2b	2.49	.
6	Mn	8g	12	Ni	2b	2.99	.
6	Mn	8g	13	N	4e	4.51	.
6	Mn	8g	14	N	4e	2.45	.
6	Mn	8g	15	N	4e	3.86	.
6	Mn	8g	16	N	4e	1.33	.
6	Mn	8g	17	N	4f	3.24	.
6	Mn	8g	18	N	4f	2.34	.
6	Mn	8g	19	N	4f	3.17	.
6	Mn	8g	20	N	4f	2.50	.
7	Mn	8g	8	Mn	8g	2.10	.
7	Mn	8g	9	Mn	2a	2.51	.
7	Mn	8g	10	Mn	2a	3.17	.
7	Mn	8g	11	Ni	2b	2.49	.
7	Mn	8g	12	Ni	2b	2.99	.
7	Mn	8g	13	N	4e	2.45	.
7	Mn	8g	14	N	4e	4.51	.
7	Mn	8g	15	N	4e	1.33	.
7	Mn	8g	16	N	4e	3.86	.
7	Mn	8g	17	N	4f	2.34	.
7	Mn	8g	18	N	4f	3.24	.
7	Mn	8g	19	N	4f	2.50	.
7	Mn	8g	20	N	4f	3.17	.
8	Mn	8g	9	Mn	2a	2.51	.
8	Mn	8g	10	Mn	2a	3.17	.
8	Mn	8g	11	Ni	2b	2.49	.
8	Mn	8g	12	Ni	2b	2.99	.
8	Mn	8g	13	N	4e	2.45	.
8	Mn	8g	14	N	4e	4.51	.
8	Mn	8g	15	N	4e	1.33	.
8	Mn	8g	16	N	4e	3.86	.
8	Mn	8g	17	N	4f	3.24	.
8	Mn	8g	18	N	4f	2.34	.
8	Mn	8g	19	N	4f	3.17	.
8	Mn	8g	20	N	4f	2.50	.
9	Mn	2a	10	Mn	2a	4.97	.
9	Mn	2a	11	Ni	2b	3.92	.
9	Mn	2a	12	Ni	2b	2.85	.
9	Mn	2a	13	N	4e	2.34	.
9	Mn	2a	14	N	4e	2.34	.
9	Mn	2a	15	N	4e	3.27	.
9	Mn	2a	16	N	4e	3.27	.
9	Mn	2a	17	N	4f	1.76	.
9	Mn	2a	18	N	4f	1.76	.
9	Mn	2a	19	N	4f	4.70	.
9	Mn	2a	20	N	4f	4.70	.
10	Mn	2a	11	Ni	2b	2.85	.
10	Mn	2a	12	Ni	2b	3.92	.
10	Mn	2a	13	N	4e	3.27	.
10	Mn	2a	14	N	4e	3.27	.
10	Mn	2a	15	N	4e	2.34	.
10	Mn	2a	16	N	4e	2.34	.
10	Mn	2a	17	N	4f	4.70	.
10	Mn	2a	18	N	4f	4.70	.
10	Mn	2a	19	N	4f	1.76	.
10	Mn	2a	20	N	4f	1.76	.
11	Ni	2b	12	Ni	2b	4.72	.
11	Ni	2b	13	N	4e	2.41	.
11	Ni	2b	14	N	4e	2.41	.
11	Ni	2b	15	N	4e	3.02	.
11	Ni	2b	16	N	4e	3.02	.
11	Ni	2b	17	N	4f	4.44	.
11	Ni	2b	18	N	4f	4.44	.
11	Ni	2b	19	N	4f	2.98	.
11	Ni	2b	20	N	4f	2.98	.
12	Ni	2b	13	N	4e	3.02	.
12	Ni	2b	14	N	4e	3.02	.
12	Ni	2b	15	N	4e	2.41	.
12	Ni	2b	16	N	4e	2.41	.
12	Ni	2b	17	N	4f	2.98	.
12	Ni	2b	18	N	4f	2.98	.
12	Ni	2b	19	N	4f	4.44	.
12	Ni	2b	20	N	4f	4.44	.
13	N	4e	14	N	4e	3.53	.
13	N	4e	15	N	4e	2.75	.
13	N	4e	16	N	4e	4.75	.
13	N	4e	17	N	4f	3.16	.
13	N	4e	18	N	4f	3.16	.
13	N	4e	19	N	4f	3.22	.
13	N	4e	20	N	4f	3.22	.
14	N	4e	15	N	4e	4.75	.
14	N	4e	16	N	4e	2.75	.
14	N	4e	17	N	4f	3.16	.
14	N	4e	18	N	4f	3.16	.
14	N	4e	19	N	4f	3.22	.
14	N	4e	20	N	4f	3.22	.
15	N	4e	16	N	4e	3.53	.
15	N	4e	17	N	4f	3.22	.
15	N	4e	18	N	4f	3.22	.
15	N	4e	19	N	4f	3.16	.
15	N	4e	20	N	4f	3.16	.
16	N	4e	17	N	4f	3.22	.
16	N	4e	18	N	4f	3.22	.
16	N	4e	19	N	4f	3.16	.
16	N	4e	20	N	4f	3.16	.
17	N	4f	18	N	4f	1.79	.
17	N	4f	19	N	4f	4.00	.
17	N	4f	20	N	4f	4.64	.
18	N	4f	19	N	4f	4.64	.
18	N	4f	20	N	4f	4.00	.
19	N	4f	20	N	4f	1.79	.

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) = (12, 12, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn5NiN4

ID:

MMD-2666

Explore database:

Compounds with the same formula: Mn5NiN4 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Mn5NiN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.5130

b (Å)

7.7895

c (Å)

4.9003

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

210.438

Density (g/cm3)

6.146

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-101.1 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn5NiN4

1 entry 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

13.47 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.88 MJ/m3 (= 2.47 meV/cell)

Magnetic anisotropy constant, Kb-c

1.45 MJ/m3 (= 1.90 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.43 MJ/m3 (= -0.57 meV/cell)

Magnetic easy axis

Mn₅NiN₄

Compounds with the same formula: Mn₅NiN₄ (1 entry found)

Mn₅NiN₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₅NiN₄

13.47 μ_B/cell

0.67 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.75 T (= 596.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.88 MJ/m³ (= 2.47 meV/cell)

Magnetic anisotropy constant, K^b-c

1.45 MJ/m³ (= 1.90 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.43 MJ/m³ (= -0.57 meV/cell)