Material:

Mn2Co2SiGe

ID:

MMD-3539

Explore database:

Compounds with the same formula: Mn2Co2SiGe (1 entry found)
Compounds with the same elements: Mn-Co-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

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2Co2SiGe

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.7134

b (Å)

6.9595

c (Å)

5.7709

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

149.141

Density (g/cm3)

7.314

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-309.2 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn2Co2SiGe

1 entry found

Compounds with the same elements: Mn-Co-Si-Ge

2 entries found

Ternary compounds in Mn-Co-Si system

7 entries found

Ternary compounds in Mn-Co-Ge system

7 entries found

Ternary compounds in Mn-Si-Ge system

2 entries found

Ternary compounds in Co-Si-Ge system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.47 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.13 T (= 899.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.19 MJ/m3 (= -0.18 meV/cell)

Magnetic anisotropy constant, Kb-c

0.15 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

0.34 MJ/m3 (= 0.32 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.44

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2b 0.500000 0.467539 0.067448 3.02 . .
2 Mn 2b 0.500000 0.967539 0.932552 3.02 . .
3 Mn 2a 0.000000 0.522762 0.440859 2.96 . .
4 Mn 2a 0.000000 0.022762 0.559141 2.96 . .
5 Co 2b 0.500000 0.348149 0.682155 0.67 . .
6 Co 2b 0.500000 0.848149 0.317845 0.67 . .
7 Co 2a 0.000000 0.665250 0.802559 0.77 . .
8 Co 2a 0.000000 0.165250 0.197441 0.77 . .
9 Si 2b 0.500000 0.733794 0.626405 -0.08 . .
10 Si 2b 0.500000 0.233794 0.373595 -0.08 . .
11 Ge 2a 0.000000 0.262505 0.869972 -0.07 . .
12 Ge 2a 0.000000 0.762505 0.130028 -0.07 . .
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 2b 2 Mn 2b 3.57 .
1 Mn 2b 3 Mn 2a 2.87 .
1 Mn 2b 4 Mn 2a 4.59 .
1 Mn 2b 5 Co 2b 2.37 .
1 Mn 2b 6 Co 2b 3.02 .
1 Mn 2b 7 Co 2a 2.77 .
1 Mn 2b 8 Co 2a 2.90 .
1 Mn 2b 9 Si 2b 3.15 .
1 Mn 2b 10 Si 2b 2.40 .
1 Mn 2b 11 Ge 2a 2.60 .
1 Mn 2b 12 Ge 2a 2.79 .
2 Mn 2b 3 Mn 2a 4.59 .
2 Mn 2b 4 Mn 2a 2.87 .
2 Mn 2b 5 Co 2b 3.02 .
2 Mn 2b 6 Co 2b 2.37 .
2 Mn 2b 7 Co 2a 2.90 .
2 Mn 2b 8 Co 2a 2.77 .
2 Mn 2b 9 Si 2b 2.40 .
2 Mn 2b 10 Si 2b 3.15 .
2 Mn 2b 11 Ge 2a 2.79 .
2 Mn 2b 12 Ge 2a 2.60 .
3 Mn 2a 4 Mn 2a 3.55 .
3 Mn 2a 5 Co 2b 2.62 .
3 Mn 2a 6 Co 2b 3.01 .
3 Mn 2a 7 Co 2a 2.31 .
3 Mn 2a 8 Co 2a 2.86 .
3 Mn 2a 9 Si 2b 2.60 .
3 Mn 2a 10 Si 2b 2.76 .
3 Mn 2a 11 Ge 2a 3.07 .
3 Mn 2a 12 Ge 2a 2.45 .
4 Mn 2a 5 Co 2b 3.01 .
4 Mn 2a 6 Co 2b 2.62 .
4 Mn 2a 7 Co 2a 2.86 .
4 Mn 2a 8 Co 2a 2.31 .
4 Mn 2a 9 Si 2b 2.76 .
4 Mn 2a 10 Si 2b 2.60 .
4 Mn 2a 11 Ge 2a 2.45 .
4 Mn 2a 12 Ge 2a 3.07 .
5 Co 2b 6 Co 2b 4.07 .
5 Co 2b 7 Co 2a 2.97 .
5 Co 2b 8 Co 2a 3.59 .
5 Co 2b 9 Si 2b 2.70 .
5 Co 2b 10 Si 2b 1.95 .
5 Co 2b 11 Ge 2a 2.23 .
5 Co 2b 12 Ge 2a 4.29 .
6 Co 2b 7 Co 2a 3.59 .
6 Co 2b 8 Co 2a 2.97 .
6 Co 2b 9 Si 2b 1.95 .
6 Co 2b 10 Si 2b 2.70 .
6 Co 2b 11 Ge 2a 4.29 .
6 Co 2b 12 Ge 2a 2.23 .
7 Co 2a 8 Co 2a 4.16 .
7 Co 2a 9 Si 2b 2.17 .
7 Co 2a 10 Si 2b 4.31 .
7 Co 2a 11 Ge 2a 2.83 .
7 Co 2a 12 Ge 2a 2.01 .
8 Co 2a 9 Si 2b 4.31 .
8 Co 2a 10 Si 2b 2.17 .
8 Co 2a 11 Ge 2a 2.01 .
8 Co 2a 12 Ge 2a 2.83 .
9 Si 2b 10 Si 2b 3.77 .
9 Si 2b 11 Ge 2a 4.02 .
9 Si 2b 12 Ge 2a 3.42 .
10 Si 2b 11 Ge 2a 3.42 .
10 Si 2b 12 Ge 2a 4.02 .
11 Ge 2a 12 Ge 2a 3.79 .
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) = (16, 10, 10) 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-1222109
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