Material:

MnSi

ID:

MMD-955

Explore database:

Compounds with the same formula: MnSi (1 entry found)
Compounds with the same elements: Mn-Si (11 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

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

MnSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.5219

b (Å)

4.5219

c (Å)

4.5219

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.464

Density (g/cm3)

5.964

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-455.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnSi

1 entry found

Compounds with the same elements: Mn-Si

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.89 μB/cell

Averaged magnetic moment

0.49 μB/atom

Magnetic polarization, Js = μ0Ms

0.49 T (= 389.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

-0.03 MJ/m3 (= -0.02 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.40

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4a 0.863360 0.636640 0.363360 0.98 . .
2 Mn 4a 0.636640 0.363360 0.863360 0.98 . .
3 Mn 4a 0.363360 0.863360 0.636640 0.98 . .
4 Mn 4a 0.136640 0.136640 0.136640 0.98 . .
5 Si 4a 0.154865 0.345135 0.654865 -0.04 . .
6 Si 4a 0.345135 0.654865 0.154865 -0.04 . .
7 Si 4a 0.654865 0.154865 0.345135 -0.04 . .
8 Si 4a 0.845135 0.845135 0.845135 -0.04 . .
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 4a 2 Mn 4a 2.77 .
1 Mn 4a 3 Mn 4a 2.77 .
1 Mn 4a 4 Mn 4a 2.77 .
1 Mn 4a 5 Si 4a 2.28 .
1 Mn 4a 6 Si 4a 2.38 .
1 Mn 4a 7 Si 4a 2.38 .
1 Mn 4a 8 Si 4a 2.38 .
2 Mn 4a 3 Mn 4a 2.77 .
2 Mn 4a 4 Mn 4a 2.77 .
2 Mn 4a 5 Si 4a 2.38 .
2 Mn 4a 6 Si 4a 2.28 .
2 Mn 4a 7 Si 4a 2.38 .
2 Mn 4a 8 Si 4a 2.38 .
3 Mn 4a 4 Mn 4a 2.77 .
3 Mn 4a 5 Si 4a 2.38 .
3 Mn 4a 6 Si 4a 2.38 .
3 Mn 4a 7 Si 4a 2.28 .
3 Mn 4a 8 Si 4a 2.38 .
4 Mn 4a 5 Si 4a 2.38 .
4 Mn 4a 6 Si 4a 2.38 .
4 Mn 4a 7 Si 4a 2.38 .
4 Mn 4a 8 Si 4a 2.28 .
5 Si 4a 6 Si 4a 2.80 .
5 Si 4a 7 Si 4a 2.80 .
5 Si 4a 8 Si 4a 2.80 .
6 Si 4a 7 Si 4a 2.80 .
6 Si 4a 8 Si 4a 2.80 .
7 Si 4a 8 Si 4a 2.80 .
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) = (14, 14, 14) 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-1431
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