NovoMag Database

Material:

Mn₄NiSe₅

ID:

MMD-2592

Explore database:

Compounds with the same formula: Mn₄NiSe₅ (1 entry found)

Compounds with the same elements: Mn-Ni-Se (2 entries found)

Space group:

Crystal system	orthorhombic
Space group number	71
Hermann-Mauguin	Immm
Hall	-I 2 2
Point group	mmm

Structure data:

Normalized formula	Mn₄NiSe₅
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	6
Structure search	MP

Lattice parameters:

a (Å)	3.5190
b (Å)	4.7164
c (Å)	20.4872
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	340.032
Density (g/cm³)	6.576

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-80.5 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: Mn₄NiSe₅	1 entry found
Compounds with the same elements: Mn-Ni-Se	2 entries found
Binary compounds in Mn-Ni system	5 entries found
Binary compounds in Mn-Se system	6 entries found
Binary compounds in Ni-Se system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	26.76 μ_B/cell
Averaged magnetic moment	1.34 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.92 T (= 732.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.49 MJ/m³ (= 3.17 meV/cell)
Magnetic anisotropy constant, K^b-c	1.14 MJ/m³ (= 2.41 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.36 MJ/m³ (= -0.76 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.50

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	4i	0.500000	0.500000	0.120894	3.04	.	.
2	Mn	4i	0.000000	0.000000	0.169274	3.39	.	.
3	Mn	4i	0.500000	0.500000	0.330726	3.39	.	.
4	Mn	4i	0.000000	0.000000	0.379106	3.04	.	.
5	Mn	4i	0.000000	0.000000	0.620894	3.04	.	.
6	Mn	4i	0.500000	0.500000	0.669274	3.39	.	.
7	Mn	4i	0.000000	0.000000	0.830726	3.39	.	.
8	Mn	4i	0.500000	0.500000	0.879106	3.04	.	.
9	Ni	2a	0.000000	0.000000	0.000000	-0.46	.	.
10	Ni	2a	0.500000	0.500000	0.500000	-0.46	.	.
11	Se	4j	0.000000	0.500000	0.416952	-0.04	.	.
12	Se	4j	0.000000	0.500000	0.199552	-0.02	.	.
13	Se	4j	0.500000	0.000000	0.300448	-0.02	.	.
14	Se	4j	0.000000	0.500000	0.000000	-0.12	.	.
15	Se	4j	0.500000	0.000000	0.083048	-0.04	.	.
16	Se	4j	0.500000	0.000000	0.916952	-0.04	.	.
17	Se	4j	0.500000	0.000000	0.699552	-0.02	.	.
18	Se	4j	0.000000	0.500000	0.800448	-0.02	.	.
19	Se	2d	0.500000	0.000000	0.500000	-0.12	.	.
20	Se	2d	0.000000	0.500000	0.583048	-0.04	.	.

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	4i	2	Mn	4i	3.10	.
1	Mn	4i	3	Mn	4i	4.30	.
1	Mn	4i	4	Mn	4i	6.05	.
1	Mn	4i	5	Mn	4i	10.66	.
1	Mn	4i	6	Mn	4i	9.25	.
1	Mn	4i	7	Mn	4i	6.63	.
1	Mn	4i	8	Mn	4i	4.95	.
1	Mn	4i	9	Ni	2a	3.85	.
1	Mn	4i	10	Ni	2a	7.77	.
1	Mn	4i	11	Se	4j	6.32	.
1	Mn	4i	12	Se	4j	2.39	.
1	Mn	4i	13	Se	4j	4.37	.
1	Mn	4i	14	Se	4j	3.04	.
1	Mn	4i	15	Se	4j	2.48	.
1	Mn	4i	16	Se	4j	4.80	.
1	Mn	4i	17	Se	4j	8.95	.
1	Mn	4i	18	Se	4j	6.80	.
1	Mn	4i	19	Se	2d	8.12	.
1	Mn	4i	20	Se	2d	9.63	.
2	Mn	4i	3	Mn	4i	4.43	.
2	Mn	4i	4	Mn	4i	4.30	.
2	Mn	4i	5	Mn	4i	9.25	.
2	Mn	4i	6	Mn	4i	10.66	.
2	Mn	4i	7	Mn	4i	6.94	.
2	Mn	4i	8	Mn	4i	6.63	.
2	Mn	4i	9	Ni	2a	3.47	.
2	Mn	4i	10	Ni	2a	7.39	.
2	Mn	4i	11	Se	4j	5.60	.
2	Mn	4i	12	Se	4j	2.44	.
2	Mn	4i	13	Se	4j	3.21	.
2	Mn	4i	14	Se	4j	4.19	.
2	Mn	4i	15	Se	4j	2.49	.
2	Mn	4i	16	Se	4j	5.46	.
2	Mn	4i	17	Se	4j	9.78	.
2	Mn	4i	18	Se	4j	7.92	.
2	Mn	4i	19	Se	2d	7.00	.
2	Mn	4i	20	Se	2d	8.80	.
3	Mn	4i	4	Mn	4i	3.10	.
3	Mn	4i	5	Mn	4i	6.63	.
3	Mn	4i	6	Mn	4i	6.94	.
3	Mn	4i	7	Mn	4i	10.66	.
3	Mn	4i	8	Mn	4i	9.25	.
3	Mn	4i	9	Ni	2a	7.39	.
3	Mn	4i	10	Ni	2a	3.47	.
3	Mn	4i	11	Se	4j	2.49	.
3	Mn	4i	12	Se	4j	3.21	.
3	Mn	4i	13	Se	4j	2.44	.
3	Mn	4i	14	Se	4j	7.00	.
3	Mn	4i	15	Se	4j	5.60	.
3	Mn	4i	16	Se	4j	8.80	.
3	Mn	4i	17	Se	4j	7.92	.
3	Mn	4i	18	Se	4j	9.78	.
3	Mn	4i	19	Se	2d	4.19	.
3	Mn	4i	20	Se	2d	5.46	.
4	Mn	4i	5	Mn	4i	4.95	.
4	Mn	4i	6	Mn	4i	6.63	.
4	Mn	4i	7	Mn	4i	9.25	.
4	Mn	4i	8	Mn	4i	10.66	.
4	Mn	4i	9	Ni	2a	7.77	.
4	Mn	4i	10	Ni	2a	3.85	.
4	Mn	4i	11	Se	4j	2.48	.
4	Mn	4i	12	Se	4j	4.37	.
4	Mn	4i	13	Se	4j	2.39	.
4	Mn	4i	14	Se	4j	8.12	.
4	Mn	4i	15	Se	4j	6.32	.
4	Mn	4i	16	Se	4j	9.63	.
4	Mn	4i	17	Se	4j	6.80	.
4	Mn	4i	18	Se	4j	8.95	.
4	Mn	4i	19	Se	2d	3.04	.
4	Mn	4i	20	Se	2d	4.80	.
5	Mn	4i	6	Mn	4i	3.10	.
5	Mn	4i	7	Mn	4i	4.30	.
5	Mn	4i	8	Mn	4i	6.05	.
5	Mn	4i	9	Ni	2a	7.77	.
5	Mn	4i	10	Ni	2a	3.85	.
5	Mn	4i	11	Se	4j	4.80	.
5	Mn	4i	12	Se	4j	8.95	.
5	Mn	4i	13	Se	4j	6.80	.
5	Mn	4i	14	Se	4j	8.12	.
5	Mn	4i	15	Se	4j	9.63	.
5	Mn	4i	16	Se	4j	6.32	.
5	Mn	4i	17	Se	4j	2.39	.
5	Mn	4i	18	Se	4j	4.37	.
5	Mn	4i	19	Se	2d	3.04	.
5	Mn	4i	20	Se	2d	2.48	.
6	Mn	4i	7	Mn	4i	4.43	.
6	Mn	4i	8	Mn	4i	4.30	.
6	Mn	4i	9	Ni	2a	7.39	.
6	Mn	4i	10	Ni	2a	3.47	.
6	Mn	4i	11	Se	4j	5.46	.
6	Mn	4i	12	Se	4j	9.78	.
6	Mn	4i	13	Se	4j	7.92	.
6	Mn	4i	14	Se	4j	7.00	.
6	Mn	4i	15	Se	4j	8.80	.
6	Mn	4i	16	Se	4j	5.60	.
6	Mn	4i	17	Se	4j	2.44	.
6	Mn	4i	18	Se	4j	3.21	.
6	Mn	4i	19	Se	2d	4.19	.
6	Mn	4i	20	Se	2d	2.49	.
7	Mn	4i	8	Mn	4i	3.10	.
7	Mn	4i	9	Ni	2a	3.47	.
7	Mn	4i	10	Ni	2a	7.39	.
7	Mn	4i	11	Se	4j	8.80	.
7	Mn	4i	12	Se	4j	7.92	.
7	Mn	4i	13	Se	4j	9.78	.
7	Mn	4i	14	Se	4j	4.19	.
7	Mn	4i	15	Se	4j	5.46	.
7	Mn	4i	16	Se	4j	2.49	.
7	Mn	4i	17	Se	4j	3.21	.
7	Mn	4i	18	Se	4j	2.44	.
7	Mn	4i	19	Se	2d	7.00	.
7	Mn	4i	20	Se	2d	5.60	.
8	Mn	4i	9	Ni	2a	3.85	.
8	Mn	4i	10	Ni	2a	7.77	.
8	Mn	4i	11	Se	4j	9.63	.
8	Mn	4i	12	Se	4j	6.80	.
8	Mn	4i	13	Se	4j	8.95	.
8	Mn	4i	14	Se	4j	3.04	.
8	Mn	4i	15	Se	4j	4.80	.
8	Mn	4i	16	Se	4j	2.48	.
8	Mn	4i	17	Se	4j	4.37	.
8	Mn	4i	18	Se	4j	2.39	.
8	Mn	4i	19	Se	2d	8.12	.
8	Mn	4i	20	Se	2d	6.32	.
9	Ni	2a	10	Ni	2a	10.66	.
9	Ni	2a	11	Se	4j	8.86	.
9	Ni	2a	12	Se	4j	4.72	.
9	Ni	2a	13	Se	4j	6.40	.
9	Ni	2a	14	Se	4j	2.36	.
9	Ni	2a	15	Se	4j	2.45	.
9	Ni	2a	16	Se	4j	2.45	.
9	Ni	2a	17	Se	4j	6.40	.
9	Ni	2a	18	Se	4j	4.72	.
9	Ni	2a	19	Se	2d	10.39	.
9	Ni	2a	20	Se	2d	8.86	.
10	Ni	2a	11	Se	4j	2.45	.
10	Ni	2a	12	Se	4j	6.40	.
10	Ni	2a	13	Se	4j	4.72	.
10	Ni	2a	14	Se	4j	10.39	.
10	Ni	2a	15	Se	4j	8.86	.
10	Ni	2a	16	Se	4j	8.86	.
10	Ni	2a	17	Se	4j	4.72	.
10	Ni	2a	18	Se	4j	6.40	.
10	Ni	2a	19	Se	2d	2.36	.
10	Ni	2a	20	Se	2d	2.45	.
11	Se	4j	12	Se	4j	4.45	.
11	Se	4j	13	Se	4j	3.79	.
11	Se	4j	14	Se	4j	8.54	.
11	Se	4j	15	Se	4j	7.45	.
11	Se	4j	16	Se	4j	10.66	.
11	Se	4j	17	Se	4j	6.49	.
11	Se	4j	18	Se	4j	7.86	.
11	Se	4j	19	Se	2d	3.40	.
11	Se	4j	20	Se	2d	3.40	.
12	Se	4j	13	Se	4j	3.60	.
12	Se	4j	14	Se	4j	4.09	.
12	Se	4j	15	Se	4j	3.79	.
12	Se	4j	16	Se	4j	6.49	.
12	Se	4j	17	Se	4j	10.66	.
12	Se	4j	18	Se	4j	8.18	.
12	Se	4j	19	Se	2d	6.82	.
12	Se	4j	20	Se	2d	7.86	.
13	Se	4j	14	Se	4j	6.82	.
13	Se	4j	15	Se	4j	4.45	.
13	Se	4j	16	Se	4j	7.86	.
13	Se	4j	17	Se	4j	8.18	.
13	Se	4j	18	Se	4j	10.66	.
13	Se	4j	19	Se	2d	4.09	.
13	Se	4j	20	Se	2d	6.49	.
14	Se	4j	15	Se	4j	3.40	.
14	Se	4j	16	Se	4j	3.40	.
14	Se	4j	17	Se	4j	6.82	.
14	Se	4j	18	Se	4j	4.09	.
14	Se	4j	19	Se	2d	10.66	.
14	Se	4j	20	Se	2d	8.54	.
15	Se	4j	16	Se	4j	3.40	.
15	Se	4j	17	Se	4j	7.86	.
15	Se	4j	18	Se	4j	6.49	.
15	Se	4j	19	Se	2d	8.54	.
15	Se	4j	20	Se	2d	10.66	.
16	Se	4j	17	Se	4j	4.45	.
16	Se	4j	18	Se	4j	3.79	.
16	Se	4j	19	Se	2d	8.54	.
16	Se	4j	20	Se	2d	7.45	.
17	Se	4j	18	Se	4j	3.60	.
17	Se	4j	19	Se	2d	4.09	.
17	Se	4j	20	Se	2d	3.79	.
18	Se	4j	19	Se	2d	6.82	.
18	Se	4j	20	Se	2d	4.45	.
19	Se	2d	20	Se	2d	3.40	.

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) = (18, 14, 4) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn4NiSe5

ID:

MMD-2592

Explore database:

Compounds with the same formula: Mn4NiSe5 (1 entry found)

Compounds with the same elements: Mn-Ni-Se (2 entries found)

Space group:

Crystal system

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Mn4NiSe5

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

6

Structure search

MP

Lattice parameters:

a (Å)

3.5190

b (Å)

4.7164

c (Å)

20.4872

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

340.032

Density (g/cm3)

6.576

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-80.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn4NiSe5

1 entry found

Compounds with the same elements: Mn-Ni-Se

2 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Ni-Se system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.76 μB/cell

Averaged magnetic moment

1.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.92 T (= 732.1 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.49 MJ/m3 (= 3.17 meV/cell)

Magnetic anisotropy constant, Kb-c

1.14 MJ/m3 (= 2.41 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.36 MJ/m3 (= -0.76 meV/cell)

Magnetic easy axis

Mn₄NiSe₅

Compounds with the same formula: Mn₄NiSe₅ (1 entry found)

Mn₄NiSe₅

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₄NiSe₅

26.76 μ_B/cell

1.34 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.92 T (= 732.1 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.49 MJ/m³ (= 3.17 meV/cell)

Magnetic anisotropy constant, K^b-c

1.14 MJ/m³ (= 2.41 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.36 MJ/m³ (= -0.76 meV/cell)