Material:

Mn3As

ID:

MMD-979

Explore database:

Compounds with the same formula: Mn3As (1 entry found)
Compounds with the same elements: Mn-As (10 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Mn3As

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.6768

b (Å)

15.4286

c (Å)

3.6475

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

206.920

Density (g/cm3)

7.696

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-111.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3As

1 entry found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.01 μB/cell

Averaged magnetic moment

0.69 μB/atom

Magnetic polarization, Js = μ0Ms

0.62 T (= 493.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.000000 0.052161 0.750000 -1.11 . .
2 Mn 4c 0.500000 0.447839 0.250000 -1.10 . .
3 Mn 4c 0.000000 0.450342 0.750000 0.78 . .
4 Mn 4c 0.500000 0.049658 0.250000 0.79 . .
5 Mn 4c 0.500000 0.180287 0.750000 2.99 . .
6 Mn 4c 0.000000 0.319713 0.250000 2.99 . .
7 Mn 4c 0.500000 0.552161 0.750000 -1.10 . .
8 Mn 4c 0.000000 0.947839 0.250000 -1.11 . .
9 Mn 4c 0.500000 0.950342 0.750000 0.79 . .
10 Mn 4c 0.000000 0.549658 0.250000 0.78 . .
11 Mn 4c 0.000000 0.680287 0.750000 2.99 . .
12 Mn 4c 0.500000 0.819713 0.250000 2.99 . .
13 As 4c 0.500000 0.341833 0.750000 -0.05 . .
14 As 4c 0.000000 0.158167 0.250000 -0.05 . .
15 As 4c 0.000000 0.841833 0.750000 -0.05 . .
16 As 4c 0.500000 0.658167 0.250000 -0.05 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 4c 2 Mn 4c 6.63 .
1 Mn 4c 3 Mn 4c 6.14 .
1 Mn 4c 4 Mn 4c 2.59 .
1 Mn 4c 5 Mn 4c 2.70 .
1 Mn 4c 6 Mn 4c 4.51 .
1 Mn 4c 7 Mn 4c 7.93 .
1 Mn 4c 8 Mn 4c 2.43 .
1 Mn 4c 9 Mn 4c 2.42 .
1 Mn 4c 10 Mn 4c 7.89 .
1 Mn 4c 11 Mn 4c 5.74 .
1 Mn 4c 12 Mn 4c 4.42 .
1 Mn 4c 13 As 4c 4.83 .
1 Mn 4c 14 As 4c 2.45 .
1 Mn 4c 15 As 4c 3.25 .
1 Mn 4c 16 As 4c 6.61 .
2 Mn 4c 3 Mn 4c 2.59 .
2 Mn 4c 4 Mn 4c 6.14 .
2 Mn 4c 5 Mn 4c 4.51 .
2 Mn 4c 6 Mn 4c 2.70 .
2 Mn 4c 7 Mn 4c 2.43 .
2 Mn 4c 8 Mn 4c 7.93 .
2 Mn 4c 9 Mn 4c 7.89 .
2 Mn 4c 10 Mn 4c 2.42 .
2 Mn 4c 11 Mn 4c 4.42 .
2 Mn 4c 12 Mn 4c 5.74 .
2 Mn 4c 13 As 4c 2.45 .
2 Mn 4c 14 As 4c 4.83 .
2 Mn 4c 15 As 4c 6.61 .
2 Mn 4c 16 As 4c 3.25 .
3 Mn 4c 4 Mn 4c 6.70 .
3 Mn 4c 5 Mn 4c 4.55 .
3 Mn 4c 6 Mn 4c 2.72 .
3 Mn 4c 7 Mn 4c 2.42 .
3 Mn 4c 8 Mn 4c 7.89 .
3 Mn 4c 9 Mn 4c 7.93 .
3 Mn 4c 10 Mn 4c 2.38 .
3 Mn 4c 11 Mn 4c 3.55 .
3 Mn 4c 12 Mn 4c 6.26 .
3 Mn 4c 13 As 4c 2.49 .
3 Mn 4c 14 As 4c 4.86 .
3 Mn 4c 15 As 4c 6.04 .
3 Mn 4c 16 As 4c 4.12 .
4 Mn 4c 5 Mn 4c 2.72 .
4 Mn 4c 6 Mn 4c 4.55 .
4 Mn 4c 7 Mn 4c 7.89 .
4 Mn 4c 8 Mn 4c 2.42 .
4 Mn 4c 9 Mn 4c 2.38 .
4 Mn 4c 10 Mn 4c 7.93 .
4 Mn 4c 11 Mn 4c 6.26 .
4 Mn 4c 12 Mn 4c 3.55 .
4 Mn 4c 13 As 4c 4.86 .
4 Mn 4c 14 As 4c 2.49 .
4 Mn 4c 15 As 4c 4.12 .
4 Mn 4c 16 As 4c 6.04 .
5 Mn 4c 6 Mn 4c 3.37 .
5 Mn 4c 7 Mn 4c 5.74 .
5 Mn 4c 8 Mn 4c 4.42 .
5 Mn 4c 9 Mn 4c 3.55 .
5 Mn 4c 10 Mn 4c 6.26 .
5 Mn 4c 11 Mn 4c 7.93 .
5 Mn 4c 12 Mn 4c 5.85 .
5 Mn 4c 13 As 4c 2.49 .
5 Mn 4c 14 As 4c 2.61 .
5 Mn 4c 15 As 4c 5.54 .
5 Mn 4c 16 As 4c 7.60 .
6 Mn 4c 7 Mn 4c 4.42 .
6 Mn 4c 8 Mn 4c 5.74 .
6 Mn 4c 9 Mn 4c 6.26 .
6 Mn 4c 10 Mn 4c 3.55 .
6 Mn 4c 11 Mn 4c 5.85 .
6 Mn 4c 12 Mn 4c 7.93 .
6 Mn 4c 13 As 4c 2.61 .
6 Mn 4c 14 As 4c 2.49 .
6 Mn 4c 15 As 4c 7.60 .
6 Mn 4c 16 As 4c 5.54 .
7 Mn 4c 8 Mn 4c 6.63 .
7 Mn 4c 9 Mn 4c 6.14 .
7 Mn 4c 10 Mn 4c 2.59 .
7 Mn 4c 11 Mn 4c 2.70 .
7 Mn 4c 12 Mn 4c 4.51 .
7 Mn 4c 13 As 4c 3.25 .
7 Mn 4c 14 As 4c 6.61 .
7 Mn 4c 15 As 4c 4.83 .
7 Mn 4c 16 As 4c 2.45 .
8 Mn 4c 9 Mn 4c 2.59 .
8 Mn 4c 10 Mn 4c 6.14 .
8 Mn 4c 11 Mn 4c 4.51 .
8 Mn 4c 12 Mn 4c 2.70 .
8 Mn 4c 13 As 4c 6.61 .
8 Mn 4c 14 As 4c 3.25 .
8 Mn 4c 15 As 4c 2.45 .
8 Mn 4c 16 As 4c 4.83 .
9 Mn 4c 10 Mn 4c 6.70 .
9 Mn 4c 11 Mn 4c 4.55 .
9 Mn 4c 12 Mn 4c 2.72 .
9 Mn 4c 13 As 4c 6.04 .
9 Mn 4c 14 As 4c 4.12 .
9 Mn 4c 15 As 4c 2.49 .
9 Mn 4c 16 As 4c 4.86 .
10 Mn 4c 11 Mn 4c 2.72 .
10 Mn 4c 12 Mn 4c 4.55 .
10 Mn 4c 13 As 4c 4.12 .
10 Mn 4c 14 As 4c 6.04 .
10 Mn 4c 15 As 4c 4.86 .
10 Mn 4c 16 As 4c 2.49 .
11 Mn 4c 12 Mn 4c 3.37 .
11 Mn 4c 13 As 4c 5.54 .
11 Mn 4c 14 As 4c 7.60 .
11 Mn 4c 15 As 4c 2.49 .
11 Mn 4c 16 As 4c 2.61 .
12 Mn 4c 13 As 4c 7.60 .
12 Mn 4c 14 As 4c 5.54 .
12 Mn 4c 15 As 4c 2.61 .
12 Mn 4c 16 As 4c 2.49 .
13 As 4c 14 As 4c 3.84 .
13 As 4c 15 As 4c 7.93 .
13 As 4c 16 As 4c 5.21 .
14 As 4c 15 As 4c 5.21 .
14 As 4c 16 As 4c 7.93 .
15 As 4c 16 As 4c 3.84 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-2668
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