Material:

Mn10(SiGe)3

ID:

MMD-2927

Explore database:

Compounds with the same formula: Mn10(SiGe)3 (1 entry found)
Compounds with the same elements: Mn-Si-Ge (2 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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Mn10(SiGe)3

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

7.0187

b (Å)

7.0187

c (Å)

4.8850

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

208.404

Density (g/cm3)

6.785

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-191.0 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: Mn10(SiGe)3

1 entry found

Compounds with the same elements: Mn-Si-Ge

2 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Si-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.86 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.39 T (= 1106.1 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 3f 0.000000 0.756529 0.000000 2.86 . .
2 Mn 3f 0.243471 0.243471 0.000000 2.86 . .
3 Mn 3f 0.756529 0.000000 0.000000 2.86 . .
4 Mn 3g 0.000000 0.243100 0.500000 2.85 . .
5 Mn 3g 0.756900 0.756900 0.500000 2.85 . .
6 Mn 3g 0.243100 0.000000 0.500000 2.85 . .
7 Mn 4h 0.333333 0.666667 0.255756 1.91 . .
8 Mn 4h 0.666667 0.333333 0.255756 1.91 . .
9 Mn 4h 0.666667 0.333333 0.744244 1.91 . .
10 Mn 4h 0.333333 0.666667 0.744244 1.91 . .
11 Si 3g 0.000000 0.604967 0.500000 -0.12 . .
12 Si 3g 0.395033 0.395033 0.500000 -0.12 . .
13 Si 3g 0.604967 0.000000 0.500000 -0.12 . .
14 Ge 3f 0.000000 0.398231 0.000000 -0.11 . .
15 Ge 3f 0.601769 0.601769 0.000000 -0.11 . .
16 Ge 3f 0.398231 0.000000 0.000000 -0.11 . .
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 3f 2 Mn 3f 2.96 .
1 Mn 3f 3 Mn 3f 2.96 .
1 Mn 3f 4 Mn 3g 4.20 .
1 Mn 3f 5 Mn 3g 2.98 .
1 Mn 3f 6 Mn 3g 2.98 .
1 Mn 3f 7 Mn 4h 2.98 .
1 Mn 3f 8 Mn 4h 2.98 .
1 Mn 3f 9 Mn 4h 2.98 .
1 Mn 3f 10 Mn 4h 2.98 .
1 Mn 3f 11 Si 3g 2.66 .
1 Mn 3f 12 Si 3g 4.43 .
1 Mn 3f 13 Si 3g 4.43 .
1 Mn 3f 14 Ge 3f 2.51 .
1 Mn 3f 15 Ge 3f 2.44 .
1 Mn 3f 16 Ge 3f 2.44 .
2 Mn 3f 3 Mn 3f 2.96 .
2 Mn 3f 4 Mn 3g 2.98 .
2 Mn 3f 5 Mn 3g 4.20 .
2 Mn 3f 6 Mn 3g 2.98 .
2 Mn 3f 7 Mn 4h 2.98 .
2 Mn 3f 8 Mn 4h 2.98 .
2 Mn 3f 9 Mn 4h 2.98 .
2 Mn 3f 10 Mn 4h 2.98 .
2 Mn 3f 11 Si 3g 4.43 .
2 Mn 3f 12 Si 3g 2.66 .
2 Mn 3f 13 Si 3g 4.43 .
2 Mn 3f 14 Ge 3f 2.44 .
2 Mn 3f 15 Ge 3f 2.51 .
2 Mn 3f 16 Ge 3f 2.44 .
3 Mn 3f 4 Mn 3g 2.98 .
3 Mn 3f 5 Mn 3g 2.98 .
3 Mn 3f 6 Mn 3g 4.20 .
3 Mn 3f 7 Mn 4h 2.98 .
3 Mn 3f 8 Mn 4h 2.98 .
3 Mn 3f 9 Mn 4h 2.98 .
3 Mn 3f 10 Mn 4h 2.98 .
3 Mn 3f 11 Si 3g 4.43 .
3 Mn 3f 12 Si 3g 4.43 .
3 Mn 3f 13 Si 3g 2.66 .
3 Mn 3f 14 Ge 3f 2.44 .
3 Mn 3f 15 Ge 3f 2.44 .
3 Mn 3f 16 Ge 3f 2.51 .
4 Mn 3g 5 Mn 3g 2.96 .
4 Mn 3g 6 Mn 3g 2.96 .
4 Mn 3g 7 Mn 4h 2.96 .
4 Mn 3g 8 Mn 4h 2.96 .
4 Mn 3g 9 Mn 4h 2.96 .
4 Mn 3g 10 Mn 4h 2.96 .
4 Mn 3g 11 Si 3g 2.54 .
4 Mn 3g 12 Si 3g 2.42 .
4 Mn 3g 13 Si 3g 2.42 .
4 Mn 3g 14 Ge 3f 2.67 .
4 Mn 3g 15 Ge 3f 4.42 .
4 Mn 3g 16 Ge 3f 4.42 .
5 Mn 3g 6 Mn 3g 2.96 .
5 Mn 3g 7 Mn 4h 2.96 .
5 Mn 3g 8 Mn 4h 2.96 .
5 Mn 3g 9 Mn 4h 2.96 .
5 Mn 3g 10 Mn 4h 2.96 .
5 Mn 3g 11 Si 3g 2.42 .
5 Mn 3g 12 Si 3g 2.54 .
5 Mn 3g 13 Si 3g 2.42 .
5 Mn 3g 14 Ge 3f 4.42 .
5 Mn 3g 15 Ge 3f 2.67 .
5 Mn 3g 16 Ge 3f 4.42 .
6 Mn 3g 7 Mn 4h 2.96 .
6 Mn 3g 8 Mn 4h 2.96 .
6 Mn 3g 9 Mn 4h 2.96 .
6 Mn 3g 10 Mn 4h 2.96 .
6 Mn 3g 11 Si 3g 2.42 .
6 Mn 3g 12 Si 3g 2.42 .
6 Mn 3g 13 Si 3g 2.54 .
6 Mn 3g 14 Ge 3f 4.42 .
6 Mn 3g 15 Ge 3f 4.42 .
6 Mn 3g 16 Ge 3f 2.67 .
7 Mn 4h 8 Mn 4h 4.05 .
7 Mn 4h 9 Mn 4h 4.70 .
7 Mn 4h 10 Mn 4h 2.39 .
7 Mn 4h 11 Si 3g 2.46 .
7 Mn 4h 12 Si 3g 2.46 .
7 Mn 4h 13 Si 3g 2.46 .
7 Mn 4h 14 Ge 3f 2.49 .
7 Mn 4h 15 Ge 3f 2.49 .
7 Mn 4h 16 Ge 3f 2.49 .
8 Mn 4h 9 Mn 4h 2.39 .
8 Mn 4h 10 Mn 4h 4.70 .
8 Mn 4h 11 Si 3g 2.46 .
8 Mn 4h 12 Si 3g 2.46 .
8 Mn 4h 13 Si 3g 2.46 .
8 Mn 4h 14 Ge 3f 2.49 .
8 Mn 4h 15 Ge 3f 2.49 .
8 Mn 4h 16 Ge 3f 2.49 .
9 Mn 4h 10 Mn 4h 4.05 .
9 Mn 4h 11 Si 3g 2.46 .
9 Mn 4h 12 Si 3g 2.46 .
9 Mn 4h 13 Si 3g 2.46 .
9 Mn 4h 14 Ge 3f 2.49 .
9 Mn 4h 15 Ge 3f 2.49 .
9 Mn 4h 16 Ge 3f 2.49 .
10 Mn 4h 11 Si 3g 2.46 .
10 Mn 4h 12 Si 3g 2.46 .
10 Mn 4h 13 Si 3g 2.46 .
10 Mn 4h 14 Ge 3f 2.49 .
10 Mn 4h 15 Ge 3f 2.49 .
10 Mn 4h 16 Ge 3f 2.49 .
11 Si 3g 12 Si 3g 3.73 .
11 Si 3g 13 Si 3g 3.73 .
11 Si 3g 14 Ge 3f 2.84 .
11 Si 3g 15 Ge 3f 3.70 .
11 Si 3g 16 Ge 3f 3.70 .
12 Si 3g 13 Si 3g 3.73 .
12 Si 3g 14 Ge 3f 3.70 .
12 Si 3g 15 Ge 3f 2.84 .
12 Si 3g 16 Ge 3f 3.70 .
13 Si 3g 14 Ge 3f 3.70 .
13 Si 3g 15 Ge 3f 3.70 .
13 Si 3g 16 Ge 3f 2.84 .
14 Ge 3f 15 Ge 3f 3.72 .
14 Ge 3f 16 Ge 3f 3.72 .
15 Ge 3f 16 Ge 3f 3.72 .
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-1222206
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