NovoMag Database

Material:

Mn₂Al₃

ID:

MMD-919

Explore database:

Compounds with the same formula: Mn₂Al₃ (1 entry found)

Compounds with the same elements: Mn-Al (11 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	Mn₂Al₃
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	2
Structure search	MP

Lattice parameters:

a (Å)	6.3951
b (Å)	6.3951
c (Å)	6.3951
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	261.539
Density (g/cm³)	4.846

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-238.3 meV/atom
Formation energy above hull	22.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Mn₂Al₃	1 entry found
Compounds with the same elements: Mn-Al	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	0.179105	0.820895	0.320895	0.00	.	.
2	Mn	8c	0.320895	0.179105	0.820895	0.00	.	.
3	Mn	8c	0.820895	0.320895	0.179105	0.00	.	.
4	Mn	8c	0.679105	0.679105	0.679105	0.00	.	.
5	Mn	8c	0.570895	0.429105	0.929105	0.00	.	.
6	Mn	8c	0.429105	0.929105	0.570895	0.00	.	.
7	Mn	8c	0.929105	0.570895	0.429105	0.00	.	.
8	Mn	8c	0.070895	0.070895	0.070895	0.00	.	.
9	Al	12d	0.796406	0.953594	0.375000	-0.00	.	.
10	Al	12d	0.703594	0.046406	0.875000	-0.00	.	.
11	Al	12d	0.203594	0.453594	0.125000	-0.00	.	.
12	Al	12d	0.296406	0.546406	0.625000	-0.00	.	.
13	Al	12d	0.953594	0.375000	0.796406	-0.00	.	.
14	Al	12d	0.046406	0.875000	0.703594	-0.00	.	.
15	Al	12d	0.453594	0.125000	0.203594	-0.00	.	.
16	Al	12d	0.546406	0.625000	0.296406	-0.00	.	.
17	Al	12d	0.375000	0.796406	0.953594	-0.00	.	.
18	Al	12d	0.875000	0.703594	0.046406	-0.00	.	.
19	Al	12d	0.125000	0.203594	0.453594	-0.00	.	.
20	Al	12d	0.625000	0.296406	0.546406	-0.00	.	.

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	4.04	.
1	Mn	8c	3	Mn	8c	4.04	.
1	Mn	8c	4	Mn	8c	4.04	.
1	Mn	8c	5	Mn	8c	4.34	.
1	Mn	8c	6	Mn	8c	2.36	.
1	Mn	8c	7	Mn	8c	2.36	.
1	Mn	8c	8	Mn	8c	2.36	.
1	Mn	8c	9	Al	12d	2.61	.
1	Mn	8c	10	Al	12d	4.41	.
1	Mn	8c	11	Al	12d	2.67	.
1	Mn	8c	12	Al	12d	2.73	.
1	Mn	8c	13	Al	12d	4.41	.
1	Mn	8c	14	Al	12d	2.61	.
1	Mn	8c	15	Al	12d	2.73	.
1	Mn	8c	16	Al	12d	2.67	.
1	Mn	8c	17	Al	12d	2.67	.
1	Mn	8c	18	Al	12d	2.73	.
1	Mn	8c	19	Al	12d	2.61	.
1	Mn	8c	20	Al	12d	4.41	.
2	Mn	8c	3	Mn	8c	4.04	.
2	Mn	8c	4	Mn	8c	4.04	.
2	Mn	8c	5	Mn	8c	2.36	.
2	Mn	8c	6	Mn	8c	2.36	.
2	Mn	8c	7	Mn	8c	4.34	.
2	Mn	8c	8	Mn	8c	2.36	.
2	Mn	8c	9	Al	12d	4.41	.
2	Mn	8c	10	Al	12d	2.61	.
2	Mn	8c	11	Al	12d	2.73	.
2	Mn	8c	12	Al	12d	2.67	.
2	Mn	8c	13	Al	12d	2.67	.
2	Mn	8c	14	Al	12d	2.73	.
2	Mn	8c	15	Al	12d	2.61	.
2	Mn	8c	16	Al	12d	4.41	.
2	Mn	8c	17	Al	12d	2.61	.
2	Mn	8c	18	Al	12d	4.41	.
2	Mn	8c	19	Al	12d	2.67	.
2	Mn	8c	20	Al	12d	2.73	.
3	Mn	8c	4	Mn	8c	4.04	.
3	Mn	8c	5	Mn	8c	2.36	.
3	Mn	8c	6	Mn	8c	4.34	.
3	Mn	8c	7	Mn	8c	2.36	.
3	Mn	8c	8	Mn	8c	2.36	.
3	Mn	8c	9	Al	12d	2.67	.
3	Mn	8c	10	Al	12d	2.73	.
3	Mn	8c	11	Al	12d	2.61	.
3	Mn	8c	12	Al	12d	4.41	.
3	Mn	8c	13	Al	12d	2.61	.
3	Mn	8c	14	Al	12d	4.41	.
3	Mn	8c	15	Al	12d	2.67	.
3	Mn	8c	16	Al	12d	2.73	.
3	Mn	8c	17	Al	12d	4.41	.
3	Mn	8c	18	Al	12d	2.61	.
3	Mn	8c	19	Al	12d	2.73	.
3	Mn	8c	20	Al	12d	2.67	.
4	Mn	8c	5	Mn	8c	2.36	.
4	Mn	8c	6	Mn	8c	2.36	.
4	Mn	8c	7	Mn	8c	2.36	.
4	Mn	8c	8	Mn	8c	4.34	.
4	Mn	8c	9	Al	12d	2.73	.
4	Mn	8c	10	Al	12d	2.67	.
4	Mn	8c	11	Al	12d	4.41	.
4	Mn	8c	12	Al	12d	2.61	.
4	Mn	8c	13	Al	12d	2.73	.
4	Mn	8c	14	Al	12d	2.67	.
4	Mn	8c	15	Al	12d	4.41	.
4	Mn	8c	16	Al	12d	2.61	.
4	Mn	8c	17	Al	12d	2.73	.
4	Mn	8c	18	Al	12d	2.67	.
4	Mn	8c	19	Al	12d	4.41	.
4	Mn	8c	20	Al	12d	2.61	.
5	Mn	8c	6	Mn	8c	4.04	.
5	Mn	8c	7	Mn	8c	4.04	.
5	Mn	8c	8	Mn	8c	4.04	.
5	Mn	8c	9	Al	12d	4.41	.
5	Mn	8c	10	Al	12d	2.61	.
5	Mn	8c	11	Al	12d	2.67	.
5	Mn	8c	12	Al	12d	2.73	.
5	Mn	8c	13	Al	12d	2.61	.
5	Mn	8c	14	Al	12d	4.41	.
5	Mn	8c	15	Al	12d	2.73	.
5	Mn	8c	16	Al	12d	2.67	.
5	Mn	8c	17	Al	12d	2.67	.
5	Mn	8c	18	Al	12d	2.73	.
5	Mn	8c	19	Al	12d	4.41	.
5	Mn	8c	20	Al	12d	2.61	.
6	Mn	8c	7	Mn	8c	4.04	.
6	Mn	8c	8	Mn	8c	4.04	.
6	Mn	8c	9	Al	12d	2.67	.
6	Mn	8c	10	Al	12d	2.73	.
6	Mn	8c	11	Al	12d	4.41	.
6	Mn	8c	12	Al	12d	2.61	.
6	Mn	8c	13	Al	12d	4.41	.
6	Mn	8c	14	Al	12d	2.61	.
6	Mn	8c	15	Al	12d	2.67	.
6	Mn	8c	16	Al	12d	2.73	.
6	Mn	8c	17	Al	12d	2.61	.
6	Mn	8c	18	Al	12d	4.41	.
6	Mn	8c	19	Al	12d	2.73	.
6	Mn	8c	20	Al	12d	2.67	.
7	Mn	8c	8	Mn	8c	4.04	.
7	Mn	8c	9	Al	12d	2.61	.
7	Mn	8c	10	Al	12d	4.41	.
7	Mn	8c	11	Al	12d	2.73	.
7	Mn	8c	12	Al	12d	2.67	.
7	Mn	8c	13	Al	12d	2.67	.
7	Mn	8c	14	Al	12d	2.73	.
7	Mn	8c	15	Al	12d	4.41	.
7	Mn	8c	16	Al	12d	2.61	.
7	Mn	8c	17	Al	12d	4.41	.
7	Mn	8c	18	Al	12d	2.61	.
7	Mn	8c	19	Al	12d	2.67	.
7	Mn	8c	20	Al	12d	2.73	.
8	Mn	8c	9	Al	12d	2.73	.
8	Mn	8c	10	Al	12d	2.67	.
8	Mn	8c	11	Al	12d	2.61	.
8	Mn	8c	12	Al	12d	4.41	.
8	Mn	8c	13	Al	12d	2.73	.
8	Mn	8c	14	Al	12d	2.67	.
8	Mn	8c	15	Al	12d	2.61	.
8	Mn	8c	16	Al	12d	4.41	.
8	Mn	8c	17	Al	12d	2.73	.
8	Mn	8c	18	Al	12d	2.67	.
8	Mn	8c	19	Al	12d	2.61	.
8	Mn	8c	20	Al	12d	4.41	.
9	Al	12d	10	Al	12d	3.31	.
9	Al	12d	11	Al	12d	4.42	.
9	Al	12d	12	Al	12d	4.42	.
9	Al	12d	13	Al	12d	3.94	.
9	Al	12d	14	Al	12d	2.69	.
9	Al	12d	15	Al	12d	2.69	.
9	Al	12d	16	Al	12d	2.69	.
9	Al	12d	17	Al	12d	3.94	.
9	Al	12d	18	Al	12d	2.69	.
9	Al	12d	19	Al	12d	2.69	.
9	Al	12d	20	Al	12d	2.69	.
10	Al	12d	11	Al	12d	4.42	.
10	Al	12d	12	Al	12d	4.42	.
10	Al	12d	13	Al	12d	2.69	.
10	Al	12d	14	Al	12d	2.69	.
10	Al	12d	15	Al	12d	2.69	.
10	Al	12d	16	Al	12d	3.94	.
10	Al	12d	17	Al	12d	2.69	.
10	Al	12d	18	Al	12d	2.69	.
10	Al	12d	19	Al	12d	3.94	.
10	Al	12d	20	Al	12d	2.69	.
11	Al	12d	12	Al	12d	3.31	.
11	Al	12d	13	Al	12d	2.69	.
11	Al	12d	14	Al	12d	3.94	.
11	Al	12d	15	Al	12d	2.69	.
11	Al	12d	16	Al	12d	2.69	.
11	Al	12d	17	Al	12d	2.69	.
11	Al	12d	18	Al	12d	2.69	.
11	Al	12d	19	Al	12d	2.69	.
11	Al	12d	20	Al	12d	3.94	.
12	Al	12d	13	Al	12d	2.69	.
12	Al	12d	14	Al	12d	2.69	.
12	Al	12d	15	Al	12d	3.94	.
12	Al	12d	16	Al	12d	2.69	.
12	Al	12d	17	Al	12d	2.69	.
12	Al	12d	18	Al	12d	3.94	.
12	Al	12d	19	Al	12d	2.69	.
12	Al	12d	20	Al	12d	2.69	.
13	Al	12d	14	Al	12d	3.31	.
13	Al	12d	15	Al	12d	4.42	.
13	Al	12d	16	Al	12d	4.42	.
13	Al	12d	17	Al	12d	3.94	.
13	Al	12d	18	Al	12d	2.69	.
13	Al	12d	19	Al	12d	2.69	.
13	Al	12d	20	Al	12d	2.69	.
14	Al	12d	15	Al	12d	4.42	.
14	Al	12d	16	Al	12d	4.42	.
14	Al	12d	17	Al	12d	2.69	.
14	Al	12d	18	Al	12d	2.69	.
14	Al	12d	19	Al	12d	2.69	.
14	Al	12d	20	Al	12d	3.94	.
15	Al	12d	16	Al	12d	3.31	.
15	Al	12d	17	Al	12d	2.69	.
15	Al	12d	18	Al	12d	3.94	.
15	Al	12d	19	Al	12d	2.69	.
15	Al	12d	20	Al	12d	2.69	.
16	Al	12d	17	Al	12d	2.69	.
16	Al	12d	18	Al	12d	2.69	.
16	Al	12d	19	Al	12d	3.94	.
16	Al	12d	20	Al	12d	2.69	.
17	Al	12d	18	Al	12d	3.31	.
17	Al	12d	19	Al	12d	4.42	.
17	Al	12d	20	Al	12d	4.42	.
18	Al	12d	19	Al	12d	4.42	.
18	Al	12d	20	Al	12d	4.42	.
19	Al	12d	20	Al	12d	3.31	.

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:

Mn2Al3

ID:

MMD-919

Explore database:

Compounds with the same formula: Mn2Al3 (1 entry found)

Compounds with the same elements: Mn-Al (11 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

Mn2Al3

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

2

Structure search

MP

Lattice parameters:

a (Å)

6.3951

b (Å)

6.3951

c (Å)

6.3951

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

261.539

Density (g/cm3)

4.846

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-238.3 meV/atom

Formation energy above hull

22.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Mn2Al3

1 entry found

Compounds with the same elements: Mn-Al

11 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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

Materials Project: mp-1180309

Mn₂Al₃

Compounds with the same formula: Mn₂Al₃ (1 entry found)

Mn₂Al₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂Al₃

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)