Material:

Co3Si

ID:

MMD-323

Explore database:

Compounds with the same formula: Co3Si (12 entries 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Co3Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

6.2040

b (Å)

7.5210

c (Å)

3.6710

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

171.290

Density (g/cm3)

7.945

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-320.4 meV/atom

Formation energy above hull

17.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Si

12 entries found

Compounds with the same elements: Co-Si

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.52 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.04 MJ/m3 (= 0.04 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.24 MJ/m3 (= -0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.28 MJ/m3 (= -0.30 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.29

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8g 0.284540 0.388010 0.250000 0.77 . .
2 Co 8g 0.715460 0.611990 0.750000 0.77 . .
3 Co 8g 0.715460 0.388010 0.250000 0.77 . .
4 Co 8g 0.284540 0.611990 0.750000 0.77 . .
5 Co 8g 0.784540 0.888010 0.250000 0.77 . .
6 Co 8g 0.215460 0.111990 0.750000 0.77 . .
7 Co 8g 0.215460 0.888010 0.250000 0.77 . .
8 Co 8g 0.784540 0.111990 0.750000 0.77 . .
9 Co 4c 0.000000 0.604830 0.250000 1.53 . .
10 Co 4c 0.000000 0.395170 0.750000 1.53 . .
11 Co 4c 0.500000 0.104830 0.250000 1.53 . .
12 Co 4c 0.500000 0.895170 0.750000 1.53 . .
13 Si 4c 0.000000 0.178750 0.250000 -0.04 . .
14 Si 4c 0.000000 0.821250 0.750000 -0.04 . .
15 Si 4c 0.500000 0.678750 0.250000 -0.04 . .
16 Si 4c 0.500000 0.321250 0.750000 -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 Co 8g 2 Co 8g 3.65 .
1 Co 8g 3 Co 8g 2.67 .
1 Co 8g 4 Co 8g 2.49 .
1 Co 8g 5 Co 8g 4.87 .
1 Co 8g 6 Co 8g 2.80 .
1 Co 8g 7 Co 8g 3.78 .
1 Co 8g 8 Co 8g 4.16 .
1 Co 8g 9 Co 4c 2.40 .
1 Co 8g 10 Co 4c 2.55 .
1 Co 8g 11 Co 4c 2.51 .
1 Co 8g 12 Co 4c 4.35 .
1 Co 8g 13 Si 4c 2.36 .
1 Co 8g 14 Si 4c 4.14 .
1 Co 8g 15 Si 4c 2.56 .
1 Co 8g 16 Si 4c 2.33 .
2 Co 8g 3 Co 8g 2.49 .
2 Co 8g 4 Co 8g 2.67 .
2 Co 8g 5 Co 8g 2.80 .
2 Co 8g 6 Co 8g 4.87 .
2 Co 8g 7 Co 8g 4.16 .
2 Co 8g 8 Co 8g 3.78 .
2 Co 8g 9 Co 4c 2.55 .
2 Co 8g 10 Co 4c 2.40 .
2 Co 8g 11 Co 4c 4.35 .
2 Co 8g 12 Co 4c 2.51 .
2 Co 8g 13 Si 4c 4.14 .
2 Co 8g 14 Si 4c 2.36 .
2 Co 8g 15 Si 4c 2.33 .
2 Co 8g 16 Si 4c 2.56 .
3 Co 8g 4 Co 8g 3.65 .
3 Co 8g 5 Co 8g 3.78 .
3 Co 8g 6 Co 8g 4.16 .
3 Co 8g 7 Co 8g 4.87 .
3 Co 8g 8 Co 8g 2.80 .
3 Co 8g 9 Co 4c 2.40 .
3 Co 8g 10 Co 4c 2.55 .
3 Co 8g 11 Co 4c 2.51 .
3 Co 8g 12 Co 4c 4.35 .
3 Co 8g 13 Si 4c 2.36 .
3 Co 8g 14 Si 4c 4.14 .
3 Co 8g 15 Si 4c 2.56 .
3 Co 8g 16 Si 4c 2.33 .
4 Co 8g 5 Co 8g 4.16 .
4 Co 8g 6 Co 8g 3.78 .
4 Co 8g 7 Co 8g 2.80 .
4 Co 8g 8 Co 8g 4.87 .
4 Co 8g 9 Co 4c 2.55 .
4 Co 8g 10 Co 4c 2.40 .
4 Co 8g 11 Co 4c 4.35 .
4 Co 8g 12 Co 4c 2.51 .
4 Co 8g 13 Si 4c 4.14 .
4 Co 8g 14 Si 4c 2.36 .
4 Co 8g 15 Si 4c 2.33 .
4 Co 8g 16 Si 4c 2.56 .
5 Co 8g 6 Co 8g 3.65 .
5 Co 8g 7 Co 8g 2.67 .
5 Co 8g 8 Co 8g 2.49 .
5 Co 8g 9 Co 4c 2.51 .
5 Co 8g 10 Co 4c 4.35 .
5 Co 8g 11 Co 4c 2.40 .
5 Co 8g 12 Co 4c 2.55 .
5 Co 8g 13 Si 4c 2.56 .
5 Co 8g 14 Si 4c 2.33 .
5 Co 8g 15 Si 4c 2.36 .
5 Co 8g 16 Si 4c 4.14 .
6 Co 8g 7 Co 8g 2.49 .
6 Co 8g 8 Co 8g 2.67 .
6 Co 8g 9 Co 4c 4.35 .
6 Co 8g 10 Co 4c 2.51 .
6 Co 8g 11 Co 4c 2.55 .
6 Co 8g 12 Co 4c 2.40 .
6 Co 8g 13 Si 4c 2.33 .
6 Co 8g 14 Si 4c 2.56 .
6 Co 8g 15 Si 4c 4.14 .
6 Co 8g 16 Si 4c 2.36 .
7 Co 8g 8 Co 8g 3.65 .
7 Co 8g 9 Co 4c 2.51 .
7 Co 8g 10 Co 4c 4.35 .
7 Co 8g 11 Co 4c 2.40 .
7 Co 8g 12 Co 4c 2.55 .
7 Co 8g 13 Si 4c 2.56 .
7 Co 8g 14 Si 4c 2.33 .
7 Co 8g 15 Si 4c 2.36 .
7 Co 8g 16 Si 4c 4.14 .
8 Co 8g 9 Co 4c 4.35 .
8 Co 8g 10 Co 4c 2.51 .
8 Co 8g 11 Co 4c 2.55 .
8 Co 8g 12 Co 4c 2.40 .
8 Co 8g 13 Si 4c 2.33 .
8 Co 8g 14 Si 4c 2.56 .
8 Co 8g 15 Si 4c 4.14 .
8 Co 8g 16 Si 4c 2.36 .
9 Co 4c 10 Co 4c 2.42 .
9 Co 4c 11 Co 4c 4.87 .
9 Co 4c 12 Co 4c 4.21 .
9 Co 4c 13 Si 4c 3.20 .
9 Co 4c 14 Si 4c 2.45 .
9 Co 4c 15 Si 4c 3.15 .
9 Co 4c 16 Si 4c 4.19 .
10 Co 4c 11 Co 4c 4.21 .
10 Co 4c 12 Co 4c 4.87 .
10 Co 4c 13 Si 4c 2.45 .
10 Co 4c 14 Si 4c 3.20 .
10 Co 4c 15 Si 4c 4.19 .
10 Co 4c 16 Si 4c 3.15 .
11 Co 4c 12 Co 4c 2.42 .
11 Co 4c 13 Si 4c 3.15 .
11 Co 4c 14 Si 4c 4.19 .
11 Co 4c 15 Si 4c 3.20 .
11 Co 4c 16 Si 4c 2.45 .
12 Co 4c 13 Si 4c 4.19 .
12 Co 4c 14 Si 4c 3.15 .
12 Co 4c 15 Si 4c 2.45 .
12 Co 4c 16 Si 4c 3.20 .
13 Si 4c 14 Si 4c 3.26 .
13 Si 4c 15 Si 4c 4.87 .
13 Si 4c 16 Si 4c 3.76 .
14 Si 4c 15 Si 4c 3.76 .
14 Si 4c 16 Si 4c 4.87 .
15 Si 4c 16 Si 4c 3.26 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (10, 8, 18) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: