Material:

Co2SiGe

ID:

MMD-1882

Explore database:

Compounds with the same formula: Co2SiGe (1 entry found)
Compounds with the same elements: 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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

Co2SiGe

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.5341

b (Å)

4.5358

c (Å)

4.5397

α (deg.)

90.000

β (deg.)

90.718

γ (deg.)

90.000

Volume (Å3)

93.354

Density (g/cm3)

7.776

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-372.4 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: Co2SiGe

1 entry found

Compounds with the same elements: Co-Si-Ge

2 entries found

Binary compounds in Co-Si system

17 entries found

Binary compounds in Co-Ge system

27 entries found

Binary compounds in Si-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2a 0.356412 0.638211 0.396050 -0.00 . .
2 Co 2a 0.643588 0.138211 0.603950 -0.00 . .
3 Co 2a 0.135601 0.359337 0.882329 0.00 . .
4 Co 2a 0.864399 0.859337 0.117671 0.00 . .
5 Si 2a 0.843666 0.660015 0.587622 -0.00 . .
6 Si 2a 0.156334 0.160015 0.412378 -0.00 . .
7 Ge 2a 0.661374 0.342436 0.094199 0.00 . .
8 Ge 2a 0.338626 0.842436 0.905801 0.00 . .
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 Co 2a 2 Co 2a 2.77 .
1 Co 2a 3 Co 2a 2.74 .
1 Co 2a 4 Co 2a 2.74 .
1 Co 2a 5 Si 2a 2.37 .
1 Co 2a 6 Si 2a 2.35 .
1 Co 2a 7 Ge 2a 2.37 .
1 Co 2a 8 Ge 2a 2.41 .
2 Co 2a 3 Co 2a 2.74 .
2 Co 2a 4 Co 2a 2.74 .
2 Co 2a 5 Si 2a 2.35 .
2 Co 2a 6 Si 2a 2.37 .
2 Co 2a 7 Ge 2a 2.41 .
2 Co 2a 8 Ge 2a 2.37 .
3 Co 2a 4 Co 2a 2.80 .
3 Co 2a 5 Si 2a 2.31 .
3 Co 2a 6 Si 2a 2.32 .
3 Co 2a 7 Ge 2a 2.37 .
3 Co 2a 8 Ge 2a 2.38 .
4 Co 2a 5 Si 2a 2.32 .
4 Co 2a 6 Si 2a 2.31 .
4 Co 2a 7 Ge 2a 2.38 .
4 Co 2a 8 Ge 2a 2.37 .
5 Si 2a 6 Si 2a 2.80 .
5 Si 2a 7 Ge 2a 2.78 .
5 Si 2a 8 Ge 2a 2.78 .
6 Si 2a 7 Ge 2a 2.78 .
6 Si 2a 8 Ge 2a 2.78 .
7 Ge 2a 8 Ge 2a 2.83 .
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-1226449
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