NovoMag Database

Material:

Mn

ID:

MMD-871

Explore database:

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

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

Space group:

Crystal system	cubic
Space group number	213
Hermann-Mauguin	P4_132
Hall	P 4bd 2ab 3
Point group	432

Structure data:

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

Lattice parameters:

a (Å)	6.0281
b (Å)	6.0281
c (Å)	6.0281
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	219.051
Density (g/cm³)	8.329

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	57.7 meV/atom
Formation energy above hull	57.7 meV/atom

Phase diagram:

Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn	5 entries found
Compounds with the same elements: Mn	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	2.63 μ_B/cell
Averaged magnetic moment	0.13 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.14 T (= 111.4 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	8c	0.053358	0.053358	0.053358	-0.08	.	.
2	Mn	8c	0.303358	0.196642	0.803358	-0.08	.	.
3	Mn	8c	0.803358	0.303358	0.196642	-0.08	.	.
4	Mn	8c	0.196642	0.803358	0.303358	-0.08	.	.
5	Mn	8c	0.446642	0.946642	0.553358	-0.08	.	.
6	Mn	8c	0.553358	0.446642	0.946642	-0.08	.	.
7	Mn	8c	0.946642	0.553358	0.446642	-0.08	.	.
8	Mn	8c	0.696642	0.696642	0.696642	-0.08	.	.
9	Mn	12d	0.125000	0.197057	0.447057	0.26	.	.
10	Mn	12d	0.375000	0.802943	0.947057	0.26	.	.
11	Mn	12d	0.875000	0.697057	0.052943	0.26	.	.
12	Mn	12d	0.197057	0.447057	0.125000	0.26	.	.
13	Mn	12d	0.802943	0.947057	0.375000	0.26	.	.
14	Mn	12d	0.052943	0.875000	0.697057	0.26	.	.
15	Mn	12d	0.447057	0.125000	0.197057	0.26	.	.
16	Mn	12d	0.302943	0.552943	0.625000	0.26	.	.
17	Mn	12d	0.947057	0.375000	0.802943	0.26	.	.
18	Mn	12d	0.552943	0.625000	0.302943	0.26	.	.
19	Mn	12d	0.697057	0.052943	0.875000	0.26	.	.
20	Mn	12d	0.625000	0.302943	0.552943	0.26	.	.

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	8c	2	Mn	8c	2.30	.
1	Mn	8c	3	Mn	8c	2.30	.
1	Mn	8c	4	Mn	8c	2.30	.
1	Mn	8c	5	Mn	8c	3.89	.
1	Mn	8c	6	Mn	8c	3.89	.
1	Mn	8c	7	Mn	8c	3.89	.
1	Mn	8c	8	Mn	8c	3.72	.
1	Mn	8c	9	Mn	12d	2.56	.
1	Mn	8c	10	Mn	12d	2.54	.
1	Mn	8c	11	Mn	12d	2.40	.
1	Mn	8c	12	Mn	12d	2.56	.
1	Mn	8c	13	Mn	12d	2.54	.
1	Mn	8c	14	Mn	12d	2.40	.
1	Mn	8c	15	Mn	12d	2.56	.
1	Mn	8c	16	Mn	12d	4.24	.
1	Mn	8c	17	Mn	12d	2.54	.
1	Mn	8c	18	Mn	12d	4.24	.
1	Mn	8c	19	Mn	12d	2.40	.
1	Mn	8c	20	Mn	12d	4.24	.
2	Mn	8c	3	Mn	8c	3.89	.
2	Mn	8c	4	Mn	8c	3.89	.
2	Mn	8c	5	Mn	8c	2.30	.
2	Mn	8c	6	Mn	8c	2.30	.
2	Mn	8c	7	Mn	8c	3.72	.
2	Mn	8c	8	Mn	8c	3.89	.
2	Mn	8c	9	Mn	12d	2.40	.
2	Mn	8c	10	Mn	12d	2.56	.
2	Mn	8c	11	Mn	12d	4.24	.
2	Mn	8c	12	Mn	12d	2.54	.
2	Mn	8c	13	Mn	12d	4.24	.
2	Mn	8c	14	Mn	12d	2.54	.
2	Mn	8c	15	Mn	12d	2.56	.
2	Mn	8c	16	Mn	12d	2.40	.
2	Mn	8c	17	Mn	12d	2.40	.
2	Mn	8c	18	Mn	12d	4.24	.
2	Mn	8c	19	Mn	12d	2.56	.
2	Mn	8c	20	Mn	12d	2.54	.
3	Mn	8c	4	Mn	8c	3.89	.
3	Mn	8c	5	Mn	8c	3.72	.
3	Mn	8c	6	Mn	8c	2.30	.
3	Mn	8c	7	Mn	8c	2.30	.
3	Mn	8c	8	Mn	8c	3.89	.
3	Mn	8c	9	Mn	12d	2.54	.
3	Mn	8c	10	Mn	12d	4.24	.
3	Mn	8c	11	Mn	12d	2.56	.
3	Mn	8c	12	Mn	12d	2.56	.
3	Mn	8c	13	Mn	12d	2.40	.
3	Mn	8c	14	Mn	12d	4.24	.
3	Mn	8c	15	Mn	12d	2.40	.
3	Mn	8c	16	Mn	12d	4.24	.
3	Mn	8c	17	Mn	12d	2.56	.
3	Mn	8c	18	Mn	12d	2.54	.
3	Mn	8c	19	Mn	12d	2.54	.
3	Mn	8c	20	Mn	12d	2.40	.
4	Mn	8c	5	Mn	8c	2.30	.
4	Mn	8c	6	Mn	8c	3.72	.
4	Mn	8c	7	Mn	8c	2.30	.
4	Mn	8c	8	Mn	8c	3.89	.
4	Mn	8c	9	Mn	12d	2.56	.
4	Mn	8c	10	Mn	12d	2.40	.
4	Mn	8c	11	Mn	12d	2.54	.
4	Mn	8c	12	Mn	12d	2.40	.
4	Mn	8c	13	Mn	12d	2.56	.
4	Mn	8c	14	Mn	12d	2.56	.
4	Mn	8c	15	Mn	12d	2.54	.
4	Mn	8c	16	Mn	12d	2.54	.
4	Mn	8c	17	Mn	12d	4.24	.
4	Mn	8c	18	Mn	12d	2.40	.
4	Mn	8c	19	Mn	12d	4.24	.
4	Mn	8c	20	Mn	12d	4.24	.
5	Mn	8c	6	Mn	8c	3.89	.
5	Mn	8c	7	Mn	8c	3.89	.
5	Mn	8c	8	Mn	8c	2.30	.
5	Mn	8c	9	Mn	12d	2.54	.
5	Mn	8c	10	Mn	12d	2.56	.
5	Mn	8c	11	Mn	12d	4.24	.
5	Mn	8c	12	Mn	12d	4.24	.
5	Mn	8c	13	Mn	12d	2.40	.
5	Mn	8c	14	Mn	12d	2.56	.
5	Mn	8c	15	Mn	12d	2.40	.
5	Mn	8c	16	Mn	12d	2.56	.
5	Mn	8c	17	Mn	12d	4.24	.
5	Mn	8c	18	Mn	12d	2.54	.
5	Mn	8c	19	Mn	12d	2.54	.
5	Mn	8c	20	Mn	12d	2.40	.
6	Mn	8c	7	Mn	8c	3.89	.
6	Mn	8c	8	Mn	8c	2.30	.
6	Mn	8c	9	Mn	12d	4.24	.
6	Mn	8c	10	Mn	12d	2.40	.
6	Mn	8c	11	Mn	12d	2.54	.
6	Mn	8c	12	Mn	12d	2.40	.
6	Mn	8c	13	Mn	12d	4.24	.
6	Mn	8c	14	Mn	12d	4.24	.
6	Mn	8c	15	Mn	12d	2.54	.
6	Mn	8c	16	Mn	12d	2.54	.
6	Mn	8c	17	Mn	12d	2.56	.
6	Mn	8c	18	Mn	12d	2.40	.
6	Mn	8c	19	Mn	12d	2.56	.
6	Mn	8c	20	Mn	12d	2.56	.
7	Mn	8c	8	Mn	8c	2.30	.
7	Mn	8c	9	Mn	12d	2.40	.
7	Mn	8c	10	Mn	12d	4.24	.
7	Mn	8c	11	Mn	12d	2.56	.
7	Mn	8c	12	Mn	12d	2.54	.
7	Mn	8c	13	Mn	12d	2.56	.
7	Mn	8c	14	Mn	12d	2.54	.
7	Mn	8c	15	Mn	12d	4.24	.
7	Mn	8c	16	Mn	12d	2.40	.
7	Mn	8c	17	Mn	12d	2.40	.
7	Mn	8c	18	Mn	12d	2.56	.
7	Mn	8c	19	Mn	12d	4.24	.
7	Mn	8c	20	Mn	12d	2.54	.
8	Mn	8c	9	Mn	12d	4.24	.
8	Mn	8c	10	Mn	12d	2.54	.
8	Mn	8c	11	Mn	12d	2.40	.
8	Mn	8c	12	Mn	12d	4.24	.
8	Mn	8c	13	Mn	12d	2.54	.
8	Mn	8c	14	Mn	12d	2.40	.
8	Mn	8c	15	Mn	12d	4.24	.
8	Mn	8c	16	Mn	12d	2.56	.
8	Mn	8c	17	Mn	12d	2.54	.
8	Mn	8c	18	Mn	12d	2.56	.
8	Mn	8c	19	Mn	12d	2.40	.
8	Mn	8c	20	Mn	12d	2.56	.
9	Mn	12d	10	Mn	12d	4.12	.
9	Mn	12d	11	Mn	12d	4.12	.
9	Mn	12d	12	Mn	12d	2.50	.
9	Mn	12d	13	Mn	12d	2.50	.
9	Mn	12d	14	Mn	12d	2.50	.
9	Mn	12d	15	Mn	12d	2.50	.
9	Mn	12d	16	Mn	12d	2.63	.
9	Mn	12d	17	Mn	12d	2.63	.
9	Mn	12d	18	Mn	12d	3.75	.
9	Mn	12d	19	Mn	12d	3.75	.
9	Mn	12d	20	Mn	12d	3.15	.
10	Mn	12d	11	Mn	12d	3.15	.
10	Mn	12d	12	Mn	12d	2.63	.
10	Mn	12d	13	Mn	12d	3.75	.
10	Mn	12d	14	Mn	12d	2.50	.
10	Mn	12d	15	Mn	12d	2.50	.
10	Mn	12d	16	Mn	12d	2.50	.
10	Mn	12d	17	Mn	12d	3.75	.
10	Mn	12d	18	Mn	12d	2.63	.
10	Mn	12d	19	Mn	12d	2.50	.
10	Mn	12d	20	Mn	12d	4.12	.
11	Mn	12d	12	Mn	12d	2.50	.
11	Mn	12d	13	Mn	12d	2.50	.
11	Mn	12d	14	Mn	12d	2.63	.
11	Mn	12d	15	Mn	12d	3.75	.
11	Mn	12d	16	Mn	12d	3.75	.
11	Mn	12d	17	Mn	12d	2.50	.
11	Mn	12d	18	Mn	12d	2.50	.
11	Mn	12d	19	Mn	12d	2.63	.
11	Mn	12d	20	Mn	12d	4.12	.
12	Mn	12d	13	Mn	12d	4.12	.
12	Mn	12d	14	Mn	12d	3.75	.
12	Mn	12d	15	Mn	12d	2.50	.
12	Mn	12d	16	Mn	12d	3.15	.
12	Mn	12d	17	Mn	12d	2.50	.
12	Mn	12d	18	Mn	12d	2.63	.
12	Mn	12d	19	Mn	12d	4.12	.
12	Mn	12d	20	Mn	12d	3.75	.
13	Mn	12d	14	Mn	12d	2.50	.
13	Mn	12d	15	Mn	12d	2.63	.
13	Mn	12d	16	Mn	12d	4.12	.
13	Mn	12d	17	Mn	12d	3.75	.
13	Mn	12d	18	Mn	12d	2.50	.
13	Mn	12d	19	Mn	12d	3.15	.
13	Mn	12d	20	Mn	12d	2.63	.
14	Mn	12d	15	Mn	12d	4.12	.
14	Mn	12d	16	Mn	12d	2.50	.
14	Mn	12d	17	Mn	12d	3.15	.
14	Mn	12d	18	Mn	12d	4.12	.
14	Mn	12d	19	Mn	12d	2.63	.
14	Mn	12d	20	Mn	12d	3.75	.
15	Mn	12d	16	Mn	12d	3.75	.
15	Mn	12d	17	Mn	12d	4.12	.
15	Mn	12d	18	Mn	12d	3.15	.
15	Mn	12d	19	Mn	12d	2.50	.
15	Mn	12d	20	Mn	12d	2.63	.
16	Mn	12d	17	Mn	12d	2.63	.
16	Mn	12d	18	Mn	12d	2.50	.
16	Mn	12d	19	Mn	12d	4.12	.
16	Mn	12d	20	Mn	12d	2.50	.
17	Mn	12d	18	Mn	12d	4.12	.
17	Mn	12d	19	Mn	12d	2.50	.
17	Mn	12d	20	Mn	12d	2.50	.
18	Mn	12d	19	Mn	12d	3.75	.
18	Mn	12d	20	Mn	12d	2.50	.
19	Mn	12d	20	Mn	12d	2.50	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

Mn

ID:

MMD-871

Explore database:

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

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

Space group:

Crystal system

cubic

Space group number

213

Hermann-Mauguin

P4_132

Hall

P 4bd 2ab 3

Point group

432

Structure data:

Normalized formula

Mn

The number of formula units per unit cell

20

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.0281

b (Å)

6.0281

c (Å)

6.0281

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

219.051

Density (g/cm3)

8.329

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

57.7 meV/atom

Formation energy above hull

57.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Mn

5 entries found

Compounds with the same elements: Mn

5 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.63 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Volume (Å³)

Density (g/cm³)

2.63 μ_B/cell

0.13 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.14 T (= 111.4 emu/cm³)

Curie temperature, T_C