Material:

MnSiAs2

ID:

MMD-2844

Explore database:

Compounds with the same formula: MnSiAs2 (1 entry found)
Compounds with the same elements: Mn-Si-As (1 entry 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

tetragonal

Space group number

122

Hermann-Mauguin

I-42d

Hall

I -4 2bw

Point group

-42m

Structure data:

Normalized formula

MnSiAs2

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

3

Structure search

MP

Lattice parameters:

a (Å)

5.8243

b (Å)

5.8243

c (Å)

10.9202

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

370.437

Density (g/cm3)

4.175

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

329.9 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnSiAs2

1 entry found

Compounds with the same elements: Mn-Si-As

1 entry found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Si-As system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.98 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 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 4b 0.500000 0.000000 0.250000 -0.05 . .
2 Mn 4b 0.000000 0.000000 0.500000 0.14 . .
3 Mn 4b 0.000000 0.500000 0.750000 -0.05 . .
4 Mn 4b 0.500000 0.500000 0.000000 3.83 . .
5 Si 4a 0.000000 0.500000 0.250000 -0.01 . .
6 Si 4a 0.500000 0.500000 0.500000 0.00 . .
7 Si 4a 0.500000 0.000000 0.750000 -0.01 . .
8 Si 4a 0.000000 0.000000 0.000000 0.01 . .
9 As 8d 0.750000 0.727383 0.375000 0.00 . .
10 As 8d 0.250000 0.272617 0.375000 0.00 . .
11 As 8d 0.727383 0.250000 0.625000 0.00 . .
12 As 8d 0.272617 0.750000 0.625000 0.00 . .
13 As 8d 0.250000 0.227383 0.875000 -0.02 . .
14 As 8d 0.750000 0.772617 0.875000 -0.02 . .
15 As 8d 0.227383 0.750000 0.125000 -0.02 . .
16 As 8d 0.772617 0.250000 0.125000 -0.02 . .
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 4b 2 Mn 4b 3.99 .
1 Mn 4b 3 Mn 4b 6.84 .
1 Mn 4b 4 Mn 4b 3.99 .
1 Mn 4b 5 Si 4a 4.12 .
1 Mn 4b 6 Si 4a 3.99 .
1 Mn 4b 7 Si 4a 5.46 .
1 Mn 4b 8 Si 4a 3.99 .
1 Mn 4b 9 As 8d 2.55 .
1 Mn 4b 10 As 8d 2.55 .
1 Mn 4b 11 As 8d 4.54 .
1 Mn 4b 12 As 8d 4.54 .
1 Mn 4b 13 As 8d 4.54 .
1 Mn 4b 14 As 8d 4.54 .
1 Mn 4b 15 As 8d 2.55 .
1 Mn 4b 16 As 8d 2.55 .
2 Mn 4b 3 Mn 4b 3.99 .
2 Mn 4b 4 Mn 4b 6.84 .
2 Mn 4b 5 Si 4a 3.99 .
2 Mn 4b 6 Si 4a 4.12 .
2 Mn 4b 7 Si 4a 3.99 .
2 Mn 4b 8 Si 4a 5.46 .
2 Mn 4b 9 As 8d 2.55 .
2 Mn 4b 10 As 8d 2.55 .
2 Mn 4b 11 As 8d 2.55 .
2 Mn 4b 12 As 8d 2.55 .
2 Mn 4b 13 As 8d 4.54 .
2 Mn 4b 14 As 8d 4.54 .
2 Mn 4b 15 As 8d 4.54 .
2 Mn 4b 16 As 8d 4.54 .
3 Mn 4b 4 Mn 4b 3.99 .
3 Mn 4b 5 Si 4a 5.46 .
3 Mn 4b 6 Si 4a 3.99 .
3 Mn 4b 7 Si 4a 4.12 .
3 Mn 4b 8 Si 4a 3.99 .
3 Mn 4b 9 As 8d 4.54 .
3 Mn 4b 10 As 8d 4.54 .
3 Mn 4b 11 As 8d 2.55 .
3 Mn 4b 12 As 8d 2.55 .
3 Mn 4b 13 As 8d 2.55 .
3 Mn 4b 14 As 8d 2.55 .
3 Mn 4b 15 As 8d 4.54 .
3 Mn 4b 16 As 8d 4.54 .
4 Mn 4b 5 Si 4a 3.99 .
4 Mn 4b 6 Si 4a 5.46 .
4 Mn 4b 7 Si 4a 3.99 .
4 Mn 4b 8 Si 4a 4.12 .
4 Mn 4b 9 As 8d 4.54 .
4 Mn 4b 10 As 8d 4.54 .
4 Mn 4b 11 As 8d 4.54 .
4 Mn 4b 12 As 8d 4.54 .
4 Mn 4b 13 As 8d 2.55 .
4 Mn 4b 14 As 8d 2.55 .
4 Mn 4b 15 As 8d 2.55 .
4 Mn 4b 16 As 8d 2.55 .
5 Si 4a 6 Si 4a 3.99 .
5 Si 4a 7 Si 4a 6.84 .
5 Si 4a 8 Si 4a 3.99 .
5 Si 4a 9 As 8d 2.40 .
5 Si 4a 10 As 8d 2.40 .
5 Si 4a 11 As 8d 4.63 .
5 Si 4a 12 As 8d 4.63 .
5 Si 4a 13 As 8d 4.63 .
5 Si 4a 14 As 8d 4.63 .
5 Si 4a 15 As 8d 2.40 .
5 Si 4a 16 As 8d 2.40 .
6 Si 4a 7 Si 4a 3.99 .
6 Si 4a 8 Si 4a 6.84 .
6 Si 4a 9 As 8d 2.40 .
6 Si 4a 10 As 8d 2.40 .
6 Si 4a 11 As 8d 2.40 .
6 Si 4a 12 As 8d 2.40 .
6 Si 4a 13 As 8d 4.63 .
6 Si 4a 14 As 8d 4.63 .
6 Si 4a 15 As 8d 4.63 .
6 Si 4a 16 As 8d 4.63 .
7 Si 4a 8 Si 4a 3.99 .
7 Si 4a 9 As 8d 4.63 .
7 Si 4a 10 As 8d 4.63 .
7 Si 4a 11 As 8d 2.40 .
7 Si 4a 12 As 8d 2.40 .
7 Si 4a 13 As 8d 2.40 .
7 Si 4a 14 As 8d 2.40 .
7 Si 4a 15 As 8d 4.63 .
7 Si 4a 16 As 8d 4.63 .
8 Si 4a 9 As 8d 4.63 .
8 Si 4a 10 As 8d 4.63 .
8 Si 4a 11 As 8d 4.63 .
8 Si 4a 12 As 8d 4.63 .
8 Si 4a 13 As 8d 2.40 .
8 Si 4a 14 As 8d 2.40 .
8 Si 4a 15 As 8d 2.40 .
8 Si 4a 16 As 8d 2.40 .
9 As 8d 10 As 8d 3.94 .
9 As 8d 11 As 8d 3.90 .
9 As 8d 12 As 8d 3.90 .
9 As 8d 13 As 8d 6.84 .
9 As 8d 14 As 8d 5.47 .
9 As 8d 15 As 8d 3.90 .
9 As 8d 16 As 8d 3.90 .
10 As 8d 11 As 8d 3.90 .
10 As 8d 12 As 8d 3.90 .
10 As 8d 13 As 8d 5.47 .
10 As 8d 14 As 8d 6.84 .
10 As 8d 15 As 8d 3.90 .
10 As 8d 16 As 8d 3.90 .
11 As 8d 12 As 8d 3.94 .
11 As 8d 13 As 8d 3.90 .
11 As 8d 14 As 8d 3.90 .
11 As 8d 15 As 8d 6.84 .
11 As 8d 16 As 8d 5.47 .
12 As 8d 13 As 8d 3.90 .
12 As 8d 14 As 8d 3.90 .
12 As 8d 15 As 8d 5.47 .
12 As 8d 16 As 8d 6.84 .
13 As 8d 14 As 8d 3.94 .
13 As 8d 15 As 8d 3.90 .
13 As 8d 16 As 8d 3.90 .
14 As 8d 15 As 8d 3.90 .
14 As 8d 16 As 8d 3.90 .
15 As 8d 16 As 8d 3.94 .
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:


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)

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-1206238
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