Material:

Co2Si

ID:

MMD-1382

Explore database:

Compounds with the same formula: Co2Si (1 entry found)
Compounds with the same elements: Co-Si (17 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Co2Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9039

b (Å)

3.7099

c (Å)

7.0662

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

128.554

Density (g/cm3)

7.541

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-450.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2Si

1 entry found

Compounds with the same elements: Co-Si

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.74 μB/cell

Averaged magnetic moment

0.23 μB/atom

Magnetic polarization, Js = μ0Ms

0.25 T (= 198.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.12 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.09 MJ/m3 (= -0.07 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.61

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4c 0.750000 0.325434 0.435971 0.28 . .
2 Co 4c 0.250000 0.174566 0.935971 0.28 . .
3 Co 4c 0.750000 0.964684 0.717395 0.48 . .
4 Co 4c 0.250000 0.035316 0.282605 0.48 . .
5 Co 4c 0.250000 0.674566 0.564029 0.28 . .
6 Co 4c 0.750000 0.825434 0.064029 0.28 . .
7 Co 4c 0.750000 0.464684 0.782605 0.48 . .
8 Co 4c 0.250000 0.535316 0.217395 0.48 . .
9 Si 4c 0.750000 0.793549 0.392547 -0.02 . .
10 Si 4c 0.250000 0.206451 0.607453 -0.02 . .
11 Si 4c 0.750000 0.293549 0.107453 -0.02 . .
12 Si 4c 0.250000 0.706451 0.892547 -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 Co 4c 2 Co 4c 4.34 .
1 Co 4c 3 Co 4c 2.40 .
1 Co 4c 4 Co 4c 2.89 .
1 Co 4c 5 Co 4c 2.92 .
1 Co 4c 6 Co 4c 3.22 .
1 Co 4c 7 Co 4c 2.50 .
1 Co 4c 8 Co 4c 3.00 .
1 Co 4c 9 Si 4c 1.76 .
1 Co 4c 10 Si 4c 2.77 .
1 Co 4c 11 Si 4c 2.32 .
1 Co 4c 12 Si 4c 4.29 .
2 Co 4c 3 Co 4c 3.00 .
2 Co 4c 4 Co 4c 2.50 .
2 Co 4c 5 Co 4c 3.22 .
2 Co 4c 6 Co 4c 2.92 .
2 Co 4c 7 Co 4c 2.89 .
2 Co 4c 8 Co 4c 2.40 .
2 Co 4c 9 Si 4c 4.29 .
2 Co 4c 10 Si 4c 2.32 .
2 Co 4c 11 Si 4c 2.77 .
2 Co 4c 12 Si 4c 1.76 .
3 Co 4c 4 Co 4c 3.94 .
3 Co 4c 5 Co 4c 2.89 .
3 Co 4c 6 Co 4c 2.50 .
3 Co 4c 7 Co 4c 1.91 .
3 Co 4c 8 Co 4c 4.59 .
3 Co 4c 9 Si 4c 2.38 .
3 Co 4c 10 Si 4c 2.72 .
3 Co 4c 11 Si 4c 3.01 .
3 Co 4c 12 Si 4c 2.91 .
4 Co 4c 5 Co 4c 2.40 .
4 Co 4c 6 Co 4c 3.00 .
4 Co 4c 7 Co 4c 4.59 .
4 Co 4c 8 Co 4c 1.91 .
4 Co 4c 9 Si 4c 2.72 .
4 Co 4c 10 Si 4c 2.38 .
4 Co 4c 11 Si 4c 2.91 .
4 Co 4c 12 Si 4c 3.01 .
5 Co 4c 6 Co 4c 4.34 .
5 Co 4c 7 Co 4c 3.00 .
5 Co 4c 8 Co 4c 2.50 .
5 Co 4c 9 Si 4c 2.77 .
5 Co 4c 10 Si 4c 1.76 .
5 Co 4c 11 Si 4c 4.29 .
5 Co 4c 12 Si 4c 2.32 .
6 Co 4c 7 Co 4c 2.40 .
6 Co 4c 8 Co 4c 2.89 .
6 Co 4c 9 Si 4c 2.32 .
6 Co 4c 10 Si 4c 4.29 .
6 Co 4c 11 Si 4c 1.76 .
6 Co 4c 12 Si 4c 2.77 .
7 Co 4c 8 Co 4c 3.94 .
7 Co 4c 9 Si 4c 3.01 .
7 Co 4c 10 Si 4c 2.91 .
7 Co 4c 11 Si 4c 2.38 .
7 Co 4c 12 Si 4c 2.72 .
8 Co 4c 9 Si 4c 2.91 .
8 Co 4c 10 Si 4c 3.01 .
8 Co 4c 11 Si 4c 2.72 .
8 Co 4c 12 Si 4c 2.38 .
9 Si 4c 10 Si 4c 3.27 .
9 Si 4c 11 Si 4c 2.74 .
9 Si 4c 12 Si 4c 4.31 .
10 Si 4c 11 Si 4c 4.31 .
10 Si 4c 12 Si 4c 2.74 .
11 Si 4c 12 Si 4c 3.27 .
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) = (16, 12, 8) 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-19905
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