NovoMag Database

Material:

Mn₃As₂

ID:

MMD-982

Explore database:

Compounds with the same formula: Mn₃As₂ (2 entries found)

Compounds with the same elements: Mn-As (10 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Mn₃As₂
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	6
Structure search	MP

Lattice parameters:

a (Å)	12.8763
b (Å)	3.4750
c (Å)	8.7004
α (deg.)	90.000
β (deg.)	131.811
γ (deg.)	90.000
Volume (Å³)	290.164
Density (g/cm³)	7.203

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-126.5 meV/atom
Formation energy above hull	63.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Mn₃As₂	2 entries found
Compounds with the same elements: Mn-As	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	30.78 μ_B/cell
Averaged magnetic moment	1.54 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.24 T (= 986.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.06 MJ/m³ (= 0.11 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.04 MJ/m³ (= -0.07 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.10 MJ/m³ (= -0.18 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.23

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	0.805726	0.500000	0.676297	2.63	.	.
2	Mn	4i	0.194274	0.500000	0.323703	2.63	.	.
3	Mn	4i	0.393143	0.000000	0.090812	2.39	.	.
4	Mn	4i	0.606857	0.000000	0.909188	2.39	.	.
5	Mn	4i	0.500000	0.000000	0.500000	3.14	.	.
6	Mn	4i	0.500000	0.500000	-0.000000	2.10	.	.
7	Mn	4i	0.305726	0.000000	0.676297	2.63	.	.
8	Mn	4i	0.694274	0.000000	0.323703	2.63	.	.
9	Mn	2d	0.893143	0.500000	0.090812	2.39	.	.
10	Mn	2d	0.106857	0.500000	0.909188	2.39	.	.
11	Mn	2a	0.000000	0.500000	0.500000	3.14	.	.
12	Mn	2a	0.000000	0.000000	0.000000	2.10	.	.
13	As	4i	0.560721	0.500000	0.346026	-0.10	.	.
14	As	4i	0.439279	0.500000	0.653974	-0.10	.	.
15	As	4i	0.249795	0.000000	0.179210	-0.12	.	.
16	As	4i	0.750205	0.000000	0.820790	-0.12	.	.
17	As	4i	0.060721	0.000000	0.346026	-0.10	.	.
18	As	4i	0.939279	0.000000	0.653974	-0.10	.	.
19	As	4i	0.749795	0.500000	0.179210	-0.12	.	.
20	As	4i	0.250205	0.500000	0.820790	-0.12	.	.

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	4.38	.
1	Mn	4i	3	Mn	4i	4.59	.
1	Mn	4i	4	Mn	4i	4.54	.
1	Mn	4i	5	Mn	4i	3.58	.
1	Mn	4i	6	Mn	4i	4.39	.
1	Mn	4i	7	Mn	4i	6.67	.
1	Mn	4i	8	Mn	4i	2.94	.
1	Mn	4i	9	Mn	2d	2.98	.
1	Mn	4i	10	Mn	2d	2.94	.
1	Mn	4i	11	Mn	2a	3.70	.
1	Mn	4i	12	Mn	2a	2.80	.
1	Mn	4i	13	As	4i	2.47	.
1	Mn	4i	14	As	4i	4.59	.
1	Mn	4i	15	As	4i	4.64	.
1	Mn	4i	16	As	4i	2.51	.
1	Mn	4i	17	As	4i	4.72	.
1	Mn	4i	18	As	4i	2.54	.
1	Mn	4i	19	As	4i	3.88	.
1	Mn	4i	20	As	4i	4.97	.
2	Mn	4i	3	Mn	4i	4.54	.
2	Mn	4i	4	Mn	4i	4.59	.
2	Mn	4i	5	Mn	4i	3.58	.
2	Mn	4i	6	Mn	4i	4.39	.
2	Mn	4i	7	Mn	4i	2.94	.
2	Mn	4i	8	Mn	4i	6.67	.
2	Mn	4i	9	Mn	2d	2.94	.
2	Mn	4i	10	Mn	2d	2.98	.
2	Mn	4i	11	Mn	2a	3.70	.
2	Mn	4i	12	Mn	2a	2.80	.
2	Mn	4i	13	As	4i	4.59	.
2	Mn	4i	14	As	4i	2.47	.
2	Mn	4i	15	As	4i	2.51	.
2	Mn	4i	16	As	4i	4.64	.
2	Mn	4i	17	As	4i	2.54	.
2	Mn	4i	18	As	4i	4.72	.
2	Mn	4i	19	As	4i	4.97	.
2	Mn	4i	20	As	4i	3.88	.
3	Mn	4i	4	Mn	4i	3.98	.
3	Mn	4i	5	Mn	4i	2.83	.
3	Mn	4i	6	Mn	4i	2.64	.
3	Mn	4i	7	Mn	4i	2.98	.
3	Mn	4i	8	Mn	4i	2.94	.
3	Mn	4i	9	Mn	2d	6.67	.
3	Mn	4i	10	Mn	2d	3.37	.
3	Mn	4i	11	Mn	2a	4.51	.
3	Mn	4i	12	Mn	2a	4.57	.
3	Mn	4i	13	As	4i	2.49	.
3	Mn	4i	14	As	4i	4.56	.
3	Mn	4i	15	As	4i	2.43	.
3	Mn	4i	16	As	4i	4.75	.
3	Mn	4i	17	As	4i	4.83	.
3	Mn	4i	18	As	4i	4.36	.
3	Mn	4i	19	As	4i	4.47	.
3	Mn	4i	20	As	4i	2.48	.
4	Mn	4i	5	Mn	4i	2.83	.
4	Mn	4i	6	Mn	4i	2.64	.
4	Mn	4i	7	Mn	4i	2.94	.
4	Mn	4i	8	Mn	4i	2.98	.
4	Mn	4i	9	Mn	2d	3.37	.
4	Mn	4i	10	Mn	2d	6.67	.
4	Mn	4i	11	Mn	2a	4.51	.
4	Mn	4i	12	Mn	2a	4.57	.
4	Mn	4i	13	As	4i	4.56	.
4	Mn	4i	14	As	4i	2.49	.
4	Mn	4i	15	As	4i	4.75	.
4	Mn	4i	16	As	4i	2.43	.
4	Mn	4i	17	As	4i	4.36	.
4	Mn	4i	18	As	4i	4.83	.
4	Mn	4i	19	As	4i	2.48	.
4	Mn	4i	20	As	4i	4.47	.
5	Mn	4i	6	Mn	4i	4.68	.
5	Mn	4i	7	Mn	4i	3.70	.
5	Mn	4i	8	Mn	4i	3.70	.
5	Mn	4i	9	Mn	2d	4.51	.
5	Mn	4i	10	Mn	2d	4.51	.
5	Mn	4i	11	Mn	2a	6.67	.
5	Mn	4i	12	Mn	2a	4.80	.
5	Mn	4i	13	As	4i	2.61	.
5	Mn	4i	14	As	4i	2.61	.
5	Mn	4i	15	As	4i	2.49	.
5	Mn	4i	16	As	4i	2.49	.
5	Mn	4i	17	As	4i	4.87	.
5	Mn	4i	18	As	4i	4.87	.
5	Mn	4i	19	As	4i	4.79	.
5	Mn	4i	20	As	4i	4.79	.
6	Mn	4i	7	Mn	4i	2.80	.
6	Mn	4i	8	Mn	4i	2.80	.
6	Mn	4i	9	Mn	2d	4.57	.
6	Mn	4i	10	Mn	2d	4.57	.
6	Mn	4i	11	Mn	2a	4.80	.
6	Mn	4i	12	Mn	2a	6.67	.
6	Mn	4i	13	As	4i	2.56	.
6	Mn	4i	14	As	4i	2.56	.
6	Mn	4i	15	As	4i	4.75	.
6	Mn	4i	16	As	4i	4.75	.
6	Mn	4i	17	As	4i	4.95	.
6	Mn	4i	18	As	4i	4.95	.
6	Mn	4i	19	As	4i	2.47	.
6	Mn	4i	20	As	4i	2.47	.
7	Mn	4i	8	Mn	4i	4.38	.
7	Mn	4i	9	Mn	2d	4.59	.
7	Mn	4i	10	Mn	2d	4.54	.
7	Mn	4i	11	Mn	2a	3.58	.
7	Mn	4i	12	Mn	2a	4.39	.
7	Mn	4i	13	As	4i	4.72	.
7	Mn	4i	14	As	4i	2.54	.
7	Mn	4i	15	As	4i	3.88	.
7	Mn	4i	16	As	4i	4.97	.
7	Mn	4i	17	As	4i	2.47	.
7	Mn	4i	18	As	4i	4.59	.
7	Mn	4i	19	As	4i	4.64	.
7	Mn	4i	20	As	4i	2.51	.
8	Mn	4i	9	Mn	2d	4.54	.
8	Mn	4i	10	Mn	2d	4.59	.
8	Mn	4i	11	Mn	2a	3.58	.
8	Mn	4i	12	Mn	2a	4.39	.
8	Mn	4i	13	As	4i	2.54	.
8	Mn	4i	14	As	4i	4.72	.
8	Mn	4i	15	As	4i	4.97	.
8	Mn	4i	16	As	4i	3.88	.
8	Mn	4i	17	As	4i	4.59	.
8	Mn	4i	18	As	4i	2.47	.
8	Mn	4i	19	As	4i	2.51	.
8	Mn	4i	20	As	4i	4.64	.
9	Mn	2d	10	Mn	2d	3.98	.
9	Mn	2d	11	Mn	2a	2.83	.
9	Mn	2d	12	Mn	2a	2.64	.
9	Mn	2d	13	As	4i	4.83	.
9	Mn	2d	14	As	4i	4.36	.
9	Mn	2d	15	As	4i	4.47	.
9	Mn	2d	16	As	4i	2.48	.
9	Mn	2d	17	As	4i	2.49	.
9	Mn	2d	18	As	4i	4.56	.
9	Mn	2d	19	As	4i	2.43	.
9	Mn	2d	20	As	4i	4.75	.
10	Mn	2d	11	Mn	2a	2.83	.
10	Mn	2d	12	Mn	2a	2.64	.
10	Mn	2d	13	As	4i	4.36	.
10	Mn	2d	14	As	4i	4.83	.
10	Mn	2d	15	As	4i	2.48	.
10	Mn	2d	16	As	4i	4.47	.
10	Mn	2d	17	As	4i	4.56	.
10	Mn	2d	18	As	4i	2.49	.
10	Mn	2d	19	As	4i	4.75	.
10	Mn	2d	20	As	4i	2.43	.
11	Mn	2a	12	Mn	2a	4.68	.
11	Mn	2a	13	As	4i	4.87	.
11	Mn	2a	14	As	4i	4.87	.
11	Mn	2a	15	As	4i	4.79	.
11	Mn	2a	16	As	4i	4.79	.
11	Mn	2a	17	As	4i	2.61	.
11	Mn	2a	18	As	4i	2.61	.
11	Mn	2a	19	As	4i	2.49	.
11	Mn	2a	20	As	4i	2.49	.
12	Mn	2a	13	As	4i	4.95	.
12	Mn	2a	14	As	4i	4.95	.
12	Mn	2a	15	As	4i	2.47	.
12	Mn	2a	16	As	4i	2.47	.
12	Mn	2a	17	As	4i	2.56	.
12	Mn	2a	18	As	4i	2.56	.
12	Mn	2a	19	As	4i	4.75	.
12	Mn	2a	20	As	4i	4.75	.
13	As	4i	14	As	4i	3.90	.
13	As	4i	15	As	4i	3.66	.
13	As	4i	16	As	4i	3.55	.
13	As	4i	17	As	4i	6.67	.
13	As	4i	18	As	4i	4.07	.
13	As	4i	19	As	4i	3.57	.
13	As	4i	20	As	4i	3.54	.
14	As	4i	15	As	4i	3.55	.
14	As	4i	16	As	4i	3.66	.
14	As	4i	17	As	4i	4.07	.
14	As	4i	18	As	4i	6.67	.
14	As	4i	19	As	4i	3.54	.
14	As	4i	20	As	4i	3.57	.
15	As	4i	16	As	4i	4.94	.
15	As	4i	17	As	4i	3.57	.
15	As	4i	18	As	4i	3.54	.
15	As	4i	19	As	4i	6.67	.
15	As	4i	20	As	4i	3.57	.
16	As	4i	17	As	4i	3.54	.
16	As	4i	18	As	4i	3.57	.
16	As	4i	19	As	4i	3.57	.
16	As	4i	20	As	4i	6.67	.
17	As	4i	18	As	4i	3.90	.
17	As	4i	19	As	4i	3.66	.
17	As	4i	20	As	4i	3.55	.
18	As	4i	19	As	4i	3.55	.
18	As	4i	20	As	4i	3.66	.
19	As	4i	20	As	4i	4.94	.

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) = (6, 16, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3As2

ID:

MMD-982

Explore database:

Compounds with the same formula: Mn3As2 (2 entries found)

Compounds with the same elements: Mn-As (10 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn3As2

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

6

Structure search

MP

Lattice parameters:

a (Å)

12.8763

b (Å)

3.4750

c (Å)

8.7004

α (deg.)

90.000

β (deg.)

131.811

γ (deg.)

90.000

Volume (Å3)

290.164

Density (g/cm3)

7.203

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-126.5 meV/atom

Formation energy above hull

63.4 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Mn3As2

2 entries found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

30.78 μB/cell

Averaged magnetic moment

1.54 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.06 MJ/m3 (= 0.11 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.04 MJ/m3 (= -0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.10 MJ/m3 (= -0.18 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.23

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Mn₃As₂

Compounds with the same formula: Mn₃As₂ (2 entries found)

Mn₃As₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃As₂

30.78 μ_B/cell

1.54 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.24 T (= 986.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.06 MJ/m³ (= 0.11 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.04 MJ/m³ (= -0.07 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.10 MJ/m³ (= -0.18 meV/cell)