Material:

Co3Si

ID:

MMD-327

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)

6.2750

b (Å)

7.4179

c (Å)

3.6800

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

171.294

Density (g/cm3)

7.945

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-330.6 meV/atom

Formation energy above hull

7.3 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

11.71 μB/cell

Averaged magnetic moment

0.73 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.35 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.07 MJ/m3 (= -0.08 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.42 MJ/m3 (= -0.45 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.84

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4c 0.000000 0.101570 0.250000 1.64 . .
2 Co 4c 0.000000 0.898430 0.750000 1.64 . .
3 Co 4c 0.500000 0.601570 0.250000 1.64 . .
4 Co 4c 0.500000 0.398430 0.750000 1.64 . .
5 Co 8g 0.218660 0.381190 0.250000 0.74 . .
6 Co 8g 0.781340 0.618810 0.750000 0.74 . .
7 Co 8g 0.781340 0.381190 0.250000 0.74 . .
8 Co 8g 0.218660 0.618810 0.750000 0.74 . .
9 Co 8g 0.718660 0.881190 0.250000 0.74 . .
10 Co 8g 0.281340 0.118810 0.750000 0.74 . .
11 Co 8g 0.281340 0.881190 0.250000 0.74 . .
12 Co 8g 0.718660 0.118810 0.750000 0.74 . .
13 Si 4c 0.000000 0.665710 0.250000 -0.04 . .
14 Si 4c 0.000000 0.334290 0.750000 -0.04 . .
15 Si 4c 0.500000 0.165710 0.250000 -0.04 . .
16 Si 4c 0.500000 0.834290 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 4c 2 Co 4c 2.38 .
1 Co 4c 3 Co 4c 4.86 .
1 Co 4c 4 Co 4c 4.25 .
1 Co 4c 5 Co 8g 2.49 .
1 Co 4c 6 Co 8g 4.25 .
1 Co 4c 7 Co 8g 2.49 .
1 Co 4c 8 Co 8g 4.25 .
1 Co 4c 9 Co 8g 2.41 .
1 Co 4c 10 Co 8g 2.55 .
1 Co 4c 11 Co 8g 2.41 .
1 Co 4c 12 Co 8g 2.55 .
1 Co 4c 13 Si 4c 3.23 .
1 Co 4c 14 Si 4c 2.52 .
1 Co 4c 15 Si 4c 3.17 .
1 Co 4c 16 Si 4c 4.14 .
2 Co 4c 3 Co 4c 4.25 .
2 Co 4c 4 Co 4c 4.86 .
2 Co 4c 5 Co 8g 4.25 .
2 Co 4c 6 Co 8g 2.49 .
2 Co 4c 7 Co 8g 4.25 .
2 Co 4c 8 Co 8g 2.49 .
2 Co 4c 9 Co 8g 2.55 .
2 Co 4c 10 Co 8g 2.41 .
2 Co 4c 11 Co 8g 2.55 .
2 Co 4c 12 Co 8g 2.41 .
2 Co 4c 13 Si 4c 2.52 .
2 Co 4c 14 Si 4c 3.23 .
2 Co 4c 15 Si 4c 4.14 .
2 Co 4c 16 Si 4c 3.17 .
3 Co 4c 4 Co 4c 2.38 .
3 Co 4c 5 Co 8g 2.41 .
3 Co 4c 6 Co 8g 2.55 .
3 Co 4c 7 Co 8g 2.41 .
3 Co 4c 8 Co 8g 2.55 .
3 Co 4c 9 Co 8g 2.49 .
3 Co 4c 10 Co 8g 4.25 .
3 Co 4c 11 Co 8g 2.49 .
3 Co 4c 12 Co 8g 4.25 .
3 Co 4c 13 Si 4c 3.17 .
3 Co 4c 14 Si 4c 4.14 .
3 Co 4c 15 Si 4c 3.23 .
3 Co 4c 16 Si 4c 2.52 .
4 Co 4c 5 Co 8g 2.55 .
4 Co 4c 6 Co 8g 2.41 .
4 Co 4c 7 Co 8g 2.55 .
4 Co 4c 8 Co 8g 2.41 .
4 Co 4c 9 Co 8g 4.25 .
4 Co 4c 10 Co 8g 2.49 .
4 Co 4c 11 Co 8g 4.25 .
4 Co 4c 12 Co 8g 2.49 .
4 Co 4c 13 Si 4c 4.14 .
4 Co 4c 14 Si 4c 3.17 .
4 Co 4c 15 Si 4c 2.52 .
4 Co 4c 16 Si 4c 3.23 .
5 Co 8g 6 Co 8g 3.74 .
5 Co 8g 7 Co 8g 2.74 .
5 Co 8g 8 Co 8g 2.55 .
5 Co 8g 9 Co 8g 4.86 .
5 Co 8g 10 Co 8g 2.71 .
5 Co 8g 11 Co 8g 3.73 .
5 Co 8g 12 Co 8g 4.13 .
5 Co 8g 13 Si 4c 2.52 .
5 Co 8g 14 Si 4c 2.32 .
5 Co 8g 15 Si 4c 2.38 .
5 Co 8g 16 Si 4c 4.22 .
6 Co 8g 7 Co 8g 2.55 .
6 Co 8g 8 Co 8g 2.74 .
6 Co 8g 9 Co 8g 2.71 .
6 Co 8g 10 Co 8g 4.86 .
6 Co 8g 11 Co 8g 4.13 .
6 Co 8g 12 Co 8g 3.73 .
6 Co 8g 13 Si 4c 2.32 .
6 Co 8g 14 Si 4c 2.52 .
6 Co 8g 15 Si 4c 4.22 .
6 Co 8g 16 Si 4c 2.38 .
7 Co 8g 8 Co 8g 3.74 .
7 Co 8g 9 Co 8g 3.73 .
7 Co 8g 10 Co 8g 4.13 .
7 Co 8g 11 Co 8g 4.86 .
7 Co 8g 12 Co 8g 2.71 .
7 Co 8g 13 Si 4c 2.52 .
7 Co 8g 14 Si 4c 2.32 .
7 Co 8g 15 Si 4c 2.38 .
7 Co 8g 16 Si 4c 4.22 .
8 Co 8g 9 Co 8g 4.13 .
8 Co 8g 10 Co 8g 3.73 .
8 Co 8g 11 Co 8g 2.71 .
8 Co 8g 12 Co 8g 4.86 .
8 Co 8g 13 Si 4c 2.32 .
8 Co 8g 14 Si 4c 2.52 .
8 Co 8g 15 Si 4c 4.22 .
8 Co 8g 16 Si 4c 2.38 .
9 Co 8g 10 Co 8g 3.74 .
9 Co 8g 11 Co 8g 2.74 .
9 Co 8g 12 Co 8g 2.55 .
9 Co 8g 13 Si 4c 2.38 .
9 Co 8g 14 Si 4c 4.22 .
9 Co 8g 15 Si 4c 2.52 .
9 Co 8g 16 Si 4c 2.32 .
10 Co 8g 11 Co 8g 2.55 .
10 Co 8g 12 Co 8g 2.74 .
10 Co 8g 13 Si 4c 4.22 .
10 Co 8g 14 Si 4c 2.38 .
10 Co 8g 15 Si 4c 2.32 .
10 Co 8g 16 Si 4c 2.52 .
11 Co 8g 12 Co 8g 3.74 .
11 Co 8g 13 Si 4c 2.38 .
11 Co 8g 14 Si 4c 4.22 .
11 Co 8g 15 Si 4c 2.52 .
11 Co 8g 16 Si 4c 2.32 .
12 Co 8g 13 Si 4c 4.22 .
12 Co 8g 14 Si 4c 2.38 .
12 Co 8g 15 Si 4c 2.32 .
12 Co 8g 16 Si 4c 2.52 .
13 Si 4c 14 Si 4c 3.07 .
13 Si 4c 15 Si 4c 4.86 .
13 Si 4c 16 Si 4c 3.85 .
14 Si 4c 15 Si 4c 3.85 .
14 Si 4c 16 Si 4c 4.86 .
15 Si 4c 16 Si 4c 3.07 .
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) = (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

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