NovoMag Database

Material:

MnSe

ID:

MMD-1018

Explore database:

Compounds with the same formula: MnSe (5 entries found)

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

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

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

Lattice parameters:

a (Å)	5.4107
b (Å)	5.4107
c (Å)	5.4107
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	158.406
Density (g/cm³)	5.615

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-323.2 meV/atom
Formation energy above hull	17.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: MnSe	5 entries found
Compounds with the same elements: Mn-Se	6 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	18.58 μ_B/cell
Averaged magnetic moment	2.32 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.37 T (= 1090.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.00 MJ/m³ (= -0.00 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.02

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	0.000000	0.000000	0.000000	4.22	.	.
2	Mn	4a	0.000000	0.500000	0.500000	4.22	.	.
3	Mn	4a	0.500000	0.000000	0.500000	4.22	.	.
4	Mn	4a	0.500000	0.500000	0.000000	4.22	.	.
5	Se	4b	0.000000	0.500000	0.000000	0.10	.	.
6	Se	4b	0.000000	0.000000	0.500000	0.10	.	.
7	Se	4b	0.500000	0.500000	0.500000	0.10	.	.
8	Se	4b	0.500000	0.000000	0.000000	0.10	.	.

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	3.83	.
1	Mn	4a	3	Mn	4a	3.83	.
1	Mn	4a	4	Mn	4a	3.83	.
1	Mn	4a	5	Se	4b	2.71	.
1	Mn	4a	6	Se	4b	2.71	.
1	Mn	4a	7	Se	4b	4.69	.
1	Mn	4a	8	Se	4b	2.71	.
2	Mn	4a	3	Mn	4a	3.83	.
2	Mn	4a	4	Mn	4a	3.83	.
2	Mn	4a	5	Se	4b	2.71	.
2	Mn	4a	6	Se	4b	2.71	.
2	Mn	4a	7	Se	4b	2.71	.
2	Mn	4a	8	Se	4b	4.69	.
3	Mn	4a	4	Mn	4a	3.83	.
3	Mn	4a	5	Se	4b	4.69	.
3	Mn	4a	6	Se	4b	2.71	.
3	Mn	4a	7	Se	4b	2.71	.
3	Mn	4a	8	Se	4b	2.71	.
4	Mn	4a	5	Se	4b	2.71	.
4	Mn	4a	6	Se	4b	4.69	.
4	Mn	4a	7	Se	4b	2.71	.
4	Mn	4a	8	Se	4b	2.71	.
5	Se	4b	6	Se	4b	3.83	.
5	Se	4b	7	Se	4b	3.83	.
5	Se	4b	8	Se	4b	3.83	.
6	Se	4b	7	Se	4b	3.83	.
6	Se	4b	8	Se	4b	3.83	.
7	Se	4b	8	Se	4b	3.83	.

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

Material:

MnSe

ID:

MMD-1018

Explore database:

Compounds with the same formula: MnSe (5 entries found)

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

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

MnSe

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.4107

b (Å)

5.4107

c (Å)

5.4107

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

158.406

Density (g/cm3)

5.615

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-323.2 meV/atom

Formation energy above hull

17.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: MnSe

5 entries found

Compounds with the same elements: Mn-Se

6 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.58 μB/cell

Averaged magnetic moment

2.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.37 T (= 1090.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.02

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:

Methods:

Volume (Å³)

Density (g/cm³)

18.58 μ_B/cell

2.32 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.37 T (= 1090.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)