Material:

Co2Si3

ID:

MMD-1312

Explore database:

Compounds with the same formula: Co2Si3 (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

tetragonal

Space group number

116

Hermann-Mauguin

P-4c2

Hall

P -4 -2c

Point group

-42m

Structure data:

Normalized formula

Co2Si3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.3914

b (Å)

5.3914

c (Å)

8.4319

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

245.092

Density (g/cm3)

5.478

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-326.9 meV/atom

Formation energy above hull

201.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2Si3

1 entry found

Compounds with the same elements: Co-Si

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.500000 0.000000 0.130341 0.00 . .
2 Co 4i 0.500000 0.000000 0.630341 0.00 . .
3 Co 4i 0.000000 0.500000 0.869659 0.00 . .
4 Co 4i 0.000000 0.500000 0.369659 0.00 . .
5 Co 2b 0.500000 0.500000 0.250000 0.00 . .
6 Co 2b 0.500000 0.500000 0.750000 0.00 . .
7 Co 2c 0.000000 0.000000 0.500000 0.00 . .
8 Co 2c 0.000000 0.000000 0.000000 0.00 . .
9 Si 8j 0.346045 0.204882 0.408804 0.00 . .
10 Si 8j 0.653955 0.795118 0.408804 0.00 . .
11 Si 8j 0.346045 0.795118 0.908804 0.00 . .
12 Si 8j 0.653955 0.204882 0.908804 0.00 . .
13 Si 8j 0.204882 0.653955 0.591196 0.00 . .
14 Si 8j 0.795118 0.346045 0.591196 0.00 . .
15 Si 8j 0.795118 0.653955 0.091196 0.00 . .
16 Si 8j 0.204882 0.346045 0.091196 0.00 . .
17 Si 4f 0.172419 0.172419 0.750000 0.00 . .
18 Si 4f 0.827581 0.827581 0.750000 0.00 . .
19 Si 4f 0.172419 0.827581 0.250000 0.00 . .
20 Si 4f 0.827581 0.172419 0.250000 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 4i 2 Co 4i 4.22 .
1 Co 4i 3 Co 4i 4.40 .
1 Co 4i 4 Co 4i 4.31 .
1 Co 4i 5 Co 2b 2.88 .
1 Co 4i 6 Co 2b 4.19 .
1 Co 4i 7 Co 2c 4.12 .
1 Co 4i 8 Co 2c 2.91 .
1 Co 4i 9 Si 8j 2.72 .
1 Co 4i 10 Si 8j 2.72 .
1 Co 4i 11 Si 8j 2.32 .
1 Co 4i 12 Si 8j 2.32 .
1 Co 4i 13 Si 8j 4.59 .
1 Co 4i 14 Si 8j 4.59 .
1 Co 4i 15 Si 8j 2.47 .
1 Co 4i 16 Si 8j 2.47 .
1 Co 4i 17 Si 4f 3.78 .
1 Co 4i 18 Si 4f 3.78 .
1 Co 4i 19 Si 4f 2.24 .
1 Co 4i 20 Si 4f 2.24 .
2 Co 4i 3 Co 4i 4.31 .
2 Co 4i 4 Co 4i 4.40 .
2 Co 4i 5 Co 2b 4.19 .
2 Co 4i 6 Co 2b 2.88 .
2 Co 4i 7 Co 2c 2.91 .
2 Co 4i 8 Co 2c 4.12 .
2 Co 4i 9 Si 8j 2.32 .
2 Co 4i 10 Si 8j 2.32 .
2 Co 4i 11 Si 8j 2.72 .
2 Co 4i 12 Si 8j 2.72 .
2 Co 4i 13 Si 8j 2.47 .
2 Co 4i 14 Si 8j 2.47 .
2 Co 4i 15 Si 8j 4.59 .
2 Co 4i 16 Si 8j 4.59 .
2 Co 4i 17 Si 4f 2.24 .
2 Co 4i 18 Si 4f 2.24 .
2 Co 4i 19 Si 4f 3.78 .
2 Co 4i 20 Si 4f 3.78 .
3 Co 4i 4 Co 4i 4.22 .
3 Co 4i 5 Co 2b 4.19 .
3 Co 4i 6 Co 2b 2.88 .
3 Co 4i 7 Co 2c 4.12 .
3 Co 4i 8 Co 2c 2.91 .
3 Co 4i 9 Si 8j 4.59 .
3 Co 4i 10 Si 8j 4.59 .
3 Co 4i 11 Si 8j 2.47 .
3 Co 4i 12 Si 8j 2.47 .
3 Co 4i 13 Si 8j 2.72 .
3 Co 4i 14 Si 8j 2.72 .
3 Co 4i 15 Si 8j 2.32 .
3 Co 4i 16 Si 8j 2.32 .
3 Co 4i 17 Si 4f 2.24 .
3 Co 4i 18 Si 4f 2.24 .
3 Co 4i 19 Si 4f 3.78 .
3 Co 4i 20 Si 4f 3.78 .
4 Co 4i 5 Co 2b 2.88 .
4 Co 4i 6 Co 2b 4.19 .
4 Co 4i 7 Co 2c 2.91 .
4 Co 4i 8 Co 2c 4.12 .
4 Co 4i 9 Si 8j 2.47 .
4 Co 4i 10 Si 8j 2.47 .
4 Co 4i 11 Si 8j 4.59 .
4 Co 4i 12 Si 8j 4.59 .
4 Co 4i 13 Si 8j 2.32 .
4 Co 4i 14 Si 8j 2.32 .
4 Co 4i 15 Si 8j 2.72 .
4 Co 4i 16 Si 8j 2.72 .
4 Co 4i 17 Si 4f 3.78 .
4 Co 4i 18 Si 4f 3.78 .
4 Co 4i 19 Si 4f 2.24 .
4 Co 4i 20 Si 4f 2.24 .
5 Co 2b 6 Co 2b 4.22 .
5 Co 2b 7 Co 2c 4.36 .
5 Co 2b 8 Co 2c 4.36 .
5 Co 2b 9 Si 8j 2.24 .
5 Co 2b 10 Si 8j 2.24 .
5 Co 2b 11 Si 8j 3.39 .
5 Co 2b 12 Si 8j 3.39 .
5 Co 2b 13 Si 8j 3.39 .
5 Co 2b 14 Si 8j 3.39 .
5 Co 2b 15 Si 8j 2.24 .
5 Co 2b 16 Si 8j 2.24 .
5 Co 2b 17 Si 4f 4.90 .
5 Co 2b 18 Si 4f 4.90 .
5 Co 2b 19 Si 4f 2.50 .
5 Co 2b 20 Si 4f 2.50 .
6 Co 2b 7 Co 2c 4.36 .
6 Co 2b 8 Co 2c 4.36 .
6 Co 2b 9 Si 8j 3.39 .
6 Co 2b 10 Si 8j 3.39 .
6 Co 2b 11 Si 8j 2.24 .
6 Co 2b 12 Si 8j 2.24 .
6 Co 2b 13 Si 8j 2.24 .
6 Co 2b 14 Si 8j 2.24 .
6 Co 2b 15 Si 8j 3.39 .
6 Co 2b 16 Si 8j 3.39 .
6 Co 2b 17 Si 4f 2.50 .
6 Co 2b 18 Si 4f 2.50 .
6 Co 2b 19 Si 4f 4.90 .
6 Co 2b 20 Si 4f 4.90 .
7 Co 2c 8 Co 2c 4.22 .
7 Co 2c 9 Si 8j 2.30 .
7 Co 2c 10 Si 8j 2.30 .
7 Co 2c 11 Si 8j 4.07 .
7 Co 2c 12 Si 8j 4.07 .
7 Co 2c 13 Si 8j 2.30 .
7 Co 2c 14 Si 8j 2.30 .
7 Co 2c 15 Si 8j 4.07 .
7 Co 2c 16 Si 8j 4.07 .
7 Co 2c 17 Si 4f 2.48 .
7 Co 2c 18 Si 4f 2.48 .
7 Co 2c 19 Si 4f 2.48 .
7 Co 2c 20 Si 4f 2.48 .
8 Co 2c 9 Si 8j 4.07 .
8 Co 2c 10 Si 8j 4.07 .
8 Co 2c 11 Si 8j 2.30 .
8 Co 2c 12 Si 8j 2.30 .
8 Co 2c 13 Si 8j 4.07 .
8 Co 2c 14 Si 8j 4.07 .
8 Co 2c 15 Si 8j 2.30 .
8 Co 2c 16 Si 8j 2.30 .
8 Co 2c 17 Si 4f 2.48 .
8 Co 2c 18 Si 4f 2.48 .
8 Co 2c 19 Si 4f 2.48 .
8 Co 2c 20 Si 4f 2.48 .
9 Si 8j 10 Si 8j 2.76 .
9 Si 8j 11 Si 8j 4.76 .
9 Si 8j 12 Si 8j 4.53 .
9 Si 8j 13 Si 8j 2.97 .
9 Si 8j 14 Si 8j 2.97 .
9 Si 8j 15 Si 8j 4.35 .
9 Si 8j 16 Si 8j 2.89 .
9 Si 8j 17 Si 4f 3.03 .
9 Si 8j 18 Si 4f 4.38 .
9 Si 8j 19 Si 4f 2.61 .
9 Si 8j 20 Si 4f 2.93 .
10 Si 8j 11 Si 8j 4.53 .
10 Si 8j 12 Si 8j 4.76 .
10 Si 8j 13 Si 8j 2.97 .
10 Si 8j 14 Si 8j 2.97 .
10 Si 8j 15 Si 8j 2.89 .
10 Si 8j 16 Si 8j 4.35 .
10 Si 8j 17 Si 4f 4.38 .
10 Si 8j 18 Si 4f 3.03 .
10 Si 8j 19 Si 4f 2.93 .
10 Si 8j 20 Si 4f 2.61 .
11 Si 8j 12 Si 8j 2.76 .
11 Si 8j 13 Si 8j 2.89 .
11 Si 8j 14 Si 8j 4.35 .
11 Si 8j 15 Si 8j 2.97 .
11 Si 8j 16 Si 8j 2.97 .
11 Si 8j 17 Si 4f 2.61 .
11 Si 8j 18 Si 4f 2.93 .
11 Si 8j 19 Si 4f 3.03 .
11 Si 8j 20 Si 4f 4.38 .
12 Si 8j 13 Si 8j 4.35 .
12 Si 8j 14 Si 8j 2.89 .
12 Si 8j 15 Si 8j 2.97 .
12 Si 8j 16 Si 8j 2.97 .
12 Si 8j 17 Si 4f 2.93 .
12 Si 8j 18 Si 4f 2.61 .
12 Si 8j 19 Si 4f 4.38 .
12 Si 8j 20 Si 4f 3.03 .
13 Si 8j 14 Si 8j 2.76 .
13 Si 8j 15 Si 8j 4.76 .
13 Si 8j 16 Si 8j 4.53 .
13 Si 8j 17 Si 4f 2.93 .
13 Si 8j 18 Si 4f 2.61 .
13 Si 8j 19 Si 4f 3.03 .
13 Si 8j 20 Si 4f 4.38 .
14 Si 8j 15 Si 8j 4.53 .
14 Si 8j 16 Si 8j 4.76 .
14 Si 8j 17 Si 4f 2.61 .
14 Si 8j 18 Si 4f 2.93 .
14 Si 8j 19 Si 4f 4.38 .
14 Si 8j 20 Si 4f 3.03 .
15 Si 8j 16 Si 8j 2.76 .
15 Si 8j 17 Si 4f 4.38 .
15 Si 8j 18 Si 4f 3.03 .
15 Si 8j 19 Si 4f 2.61 .
15 Si 8j 20 Si 4f 2.93 .
16 Si 8j 17 Si 4f 3.03 .
16 Si 8j 18 Si 4f 4.38 .
16 Si 8j 19 Si 4f 2.93 .
16 Si 8j 20 Si 4f 2.61 .
17 Si 4f 18 Si 4f 2.63 .
17 Si 4f 19 Si 4f 4.61 .
17 Si 4f 20 Si 4f 4.61 .
18 Si 4f 19 Si 4f 4.61 .
18 Si 4f 20 Si 4f 4.61 .
19 Si 4f 20 Si 4f 2.63 .
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-1105498
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