Material:

Sc2CoSi2

ID:

MMD-2054

Explore database:

Compounds with the same formula: Sc2CoSi2 (1 entry found)
Compounds with the same elements: Sc-Co-Si (11 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Sc2CoSi2

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)

9.8786

b (Å)

3.9574

c (Å)

9.4420

α (deg.)

90.000

β (deg.)

118.742

γ (deg.)

90.000

Volume (Å3)

323.646

Density (g/cm3)

4.208

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-842.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Sc2CoSi2

1 entry found

Compounds with the same elements: Sc-Co-Si

11 entries found

Binary compounds in Sc-Co system

4 entries found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 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 Sc 4i 0.684005 0.000000 0.105487 -0.00 . .
2 Sc 4i 0.999664 0.500000 0.671727 -0.00 . .
3 Sc 4i 0.315995 0.000000 0.894513 -0.00 . .
4 Sc 4i 0.000336 0.500000 0.328273 -0.00 . .
5 Sc 4i 0.184005 0.500000 0.105487 -0.00 . .
6 Sc 4i 0.499664 0.000000 0.671727 -0.00 . .
7 Sc 4i 0.815995 0.500000 0.894513 -0.00 . .
8 Sc 4i 0.500336 0.000000 0.328273 -0.00 . .
9 Co 4i 0.725459 0.500000 0.374459 0.00 . .
10 Co 4i 0.274541 0.500000 0.625541 0.00 . .
11 Co 4i 0.225459 0.000000 0.374459 0.00 . .
12 Co 4i 0.774541 0.000000 0.625541 0.00 . .
13 Si 4i 0.012193 0.000000 0.875036 0.00 . .
14 Si 4i 0.854995 0.000000 0.430702 -0.00 . .
15 Si 4i 0.987807 0.000000 0.124964 0.00 . .
16 Si 4i 0.145005 0.000000 0.569298 -0.00 . .
17 Si 4i 0.512193 0.500000 0.875036 0.00 . .
18 Si 4i 0.354995 0.500000 0.430702 -0.00 . .
19 Si 4i 0.487807 0.500000 0.124964 0.00 . .
20 Si 4i 0.645005 0.500000 0.569298 -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 Sc 4i 2 Sc 4i 5.12 .
1 Sc 4i 3 Sc 4i 3.20 .
1 Sc 4i 4 Sc 4i 3.43 .
1 Sc 4i 5 Sc 4i 5.32 .
1 Sc 4i 6 Sc 4i 3.59 .
1 Sc 4i 7 Sc 4i 3.48 .
1 Sc 4i 8 Sc 4i 3.37 .
1 Sc 4i 9 Co 4i 3.09 .
1 Sc 4i 10 Co 4i 4.81 .
1 Sc 4i 11 Co 4i 4.69 .
1 Sc 4i 12 Co 4i 4.55 .
1 Sc 4i 13 Si 4i 4.69 .
1 Sc 4i 14 Si 4i 2.70 .
1 Sc 4i 15 Si 4i 2.92 .
1 Sc 4i 16 Si 4i 4.55 .
1 Sc 4i 17 Si 4i 2.82 .
1 Sc 4i 18 Si 4i 5.79 .
1 Sc 4i 19 Si 4i 2.84 .
1 Sc 4i 20 Si 4i 4.99 .
2 Sc 4i 3 Sc 4i 3.43 .
2 Sc 4i 4 Sc 4i 3.25 .
2 Sc 4i 5 Sc 4i 3.59 .
2 Sc 4i 6 Sc 4i 5.32 .
2 Sc 4i 7 Sc 4i 3.37 .
2 Sc 4i 8 Sc 4i 4.84 .
2 Sc 4i 9 Co 4i 2.81 .
2 Sc 4i 10 Co 4i 2.95 .
2 Sc 4i 11 Co 4i 4.77 .
2 Sc 4i 12 Co 4i 2.85 .
2 Sc 4i 13 Si 4i 2.72 .
2 Sc 4i 14 Si 4i 2.83 .
2 Sc 4i 15 Si 4i 4.77 .
2 Sc 4i 16 Si 4i 2.87 .
2 Sc 4i 17 Si 4i 4.47 .
2 Sc 4i 18 Si 4i 5.02 .
2 Sc 4i 19 Si 4i 4.66 .
2 Sc 4i 20 Si 4i 3.15 .
3 Sc 4i 4 Sc 4i 5.12 .
3 Sc 4i 5 Sc 4i 3.48 .
3 Sc 4i 6 Sc 4i 3.37 .
3 Sc 4i 7 Sc 4i 5.32 .
3 Sc 4i 8 Sc 4i 3.59 .
3 Sc 4i 9 Co 4i 4.81 .
3 Sc 4i 10 Co 4i 3.09 .
3 Sc 4i 11 Co 4i 4.55 .
3 Sc 4i 12 Co 4i 4.69 .
3 Sc 4i 13 Si 4i 2.92 .
3 Sc 4i 14 Si 4i 4.55 .
3 Sc 4i 15 Si 4i 4.69 .
3 Sc 4i 16 Si 4i 2.70 .
3 Sc 4i 17 Si 4i 2.84 .
3 Sc 4i 18 Si 4i 4.99 .
3 Sc 4i 19 Si 4i 2.82 .
3 Sc 4i 20 Si 4i 5.79 .
4 Sc 4i 5 Sc 4i 3.37 .
4 Sc 4i 6 Sc 4i 4.84 .
4 Sc 4i 7 Sc 4i 3.59 .
4 Sc 4i 8 Sc 4i 5.32 .
4 Sc 4i 9 Co 4i 2.95 .
4 Sc 4i 10 Co 4i 2.81 .
4 Sc 4i 11 Co 4i 2.85 .
4 Sc 4i 12 Co 4i 4.77 .
4 Sc 4i 13 Si 4i 4.77 .
4 Sc 4i 14 Si 4i 2.87 .
4 Sc 4i 15 Si 4i 2.72 .
4 Sc 4i 16 Si 4i 2.83 .
4 Sc 4i 17 Si 4i 4.66 .
4 Sc 4i 18 Si 4i 3.15 .
4 Sc 4i 19 Si 4i 4.47 .
4 Sc 4i 20 Si 4i 5.02 .
5 Sc 4i 6 Sc 4i 5.12 .
5 Sc 4i 7 Sc 4i 3.20 .
5 Sc 4i 8 Sc 4i 3.43 .
5 Sc 4i 9 Co 4i 4.69 .
5 Sc 4i 10 Co 4i 4.55 .
5 Sc 4i 11 Co 4i 3.09 .
5 Sc 4i 12 Co 4i 4.81 .
5 Sc 4i 13 Si 4i 2.82 .
5 Sc 4i 14 Si 4i 5.79 .
5 Sc 4i 15 Si 4i 2.84 .
5 Sc 4i 16 Si 4i 4.99 .
5 Sc 4i 17 Si 4i 4.69 .
5 Sc 4i 18 Si 4i 2.70 .
5 Sc 4i 19 Si 4i 2.92 .
5 Sc 4i 20 Si 4i 4.55 .
6 Sc 4i 7 Sc 4i 3.43 .
6 Sc 4i 8 Sc 4i 3.25 .
6 Sc 4i 9 Co 4i 4.77 .
6 Sc 4i 10 Co 4i 2.85 .
6 Sc 4i 11 Co 4i 2.81 .
6 Sc 4i 12 Co 4i 2.95 .
6 Sc 4i 13 Si 4i 4.47 .
6 Sc 4i 14 Si 4i 5.02 .
6 Sc 4i 15 Si 4i 4.66 .
6 Sc 4i 16 Si 4i 3.15 .
6 Sc 4i 17 Si 4i 2.72 .
6 Sc 4i 18 Si 4i 2.83 .
6 Sc 4i 19 Si 4i 4.77 .
6 Sc 4i 20 Si 4i 2.87 .
7 Sc 4i 8 Sc 4i 5.12 .
7 Sc 4i 9 Co 4i 4.55 .
7 Sc 4i 10 Co 4i 4.69 .
7 Sc 4i 11 Co 4i 4.81 .
7 Sc 4i 12 Co 4i 3.09 .
7 Sc 4i 13 Si 4i 2.84 .
7 Sc 4i 14 Si 4i 4.99 .
7 Sc 4i 15 Si 4i 2.82 .
7 Sc 4i 16 Si 4i 5.79 .
7 Sc 4i 17 Si 4i 2.92 .
7 Sc 4i 18 Si 4i 4.55 .
7 Sc 4i 19 Si 4i 4.69 .
7 Sc 4i 20 Si 4i 2.70 .
8 Sc 4i 9 Co 4i 2.85 .
8 Sc 4i 10 Co 4i 4.77 .
8 Sc 4i 11 Co 4i 2.95 .
8 Sc 4i 12 Co 4i 2.81 .
8 Sc 4i 13 Si 4i 4.66 .
8 Sc 4i 14 Si 4i 3.15 .
8 Sc 4i 15 Si 4i 4.47 .
8 Sc 4i 16 Si 4i 5.02 .
8 Sc 4i 17 Si 4i 4.77 .
8 Sc 4i 18 Si 4i 2.87 .
8 Sc 4i 19 Si 4i 2.72 .
8 Sc 4i 20 Si 4i 2.83 .
9 Co 4i 10 Co 4i 4.76 .
9 Co 4i 11 Co 4i 5.32 .
9 Co 4i 12 Co 4i 2.94 .
9 Co 4i 13 Si 4i 4.63 .
9 Co 4i 14 Si 4i 2.28 .
9 Co 4i 15 Si 4i 4.70 .
9 Co 4i 16 Si 4i 4.14 .
9 Co 4i 17 Si 4i 4.14 .
9 Co 4i 18 Si 4i 3.94 .
9 Co 4i 19 Si 4i 2.40 .
9 Co 4i 20 Si 4i 2.33 .
10 Co 4i 11 Co 4i 2.94 .
10 Co 4i 12 Co 4i 5.32 .
10 Co 4i 13 Si 4i 4.70 .
10 Co 4i 14 Si 4i 4.14 .
10 Co 4i 15 Si 4i 4.63 .
10 Co 4i 16 Si 4i 2.28 .
10 Co 4i 17 Si 4i 2.40 .
10 Co 4i 18 Si 4i 2.33 .
10 Co 4i 19 Si 4i 4.14 .
10 Co 4i 20 Si 4i 3.94 .
11 Co 4i 12 Co 4i 4.76 .
11 Co 4i 13 Si 4i 4.14 .
11 Co 4i 14 Si 4i 3.94 .
11 Co 4i 15 Si 4i 2.40 .
11 Co 4i 16 Si 4i 2.33 .
11 Co 4i 17 Si 4i 4.63 .
11 Co 4i 18 Si 4i 2.28 .
11 Co 4i 19 Si 4i 4.70 .
11 Co 4i 20 Si 4i 4.14 .
12 Co 4i 13 Si 4i 2.40 .
12 Co 4i 14 Si 4i 2.33 .
12 Co 4i 15 Si 4i 4.14 .
12 Co 4i 16 Si 4i 3.94 .
12 Co 4i 17 Si 4i 4.70 .
12 Co 4i 18 Si 4i 4.14 .
12 Co 4i 19 Si 4i 4.63 .
12 Co 4i 20 Si 4i 2.28 .
13 Si 4i 14 Si 4i 3.71 .
13 Si 4i 15 Si 4i 2.48 .
13 Si 4i 16 Si 4i 3.70 .
13 Si 4i 17 Si 4i 5.32 .
13 Si 4i 18 Si 4i 5.08 .
13 Si 4i 19 Si 4i 4.57 .
13 Si 4i 20 Si 4i 3.92 .
14 Si 4i 15 Si 4i 3.70 .
14 Si 4i 16 Si 4i 2.51 .
14 Si 4i 17 Si 4i 5.08 .
14 Si 4i 18 Si 4i 5.32 .
14 Si 4i 19 Si 4i 3.92 .
14 Si 4i 20 Si 4i 3.54 .
15 Si 4i 16 Si 4i 3.71 .
15 Si 4i 17 Si 4i 4.57 .
15 Si 4i 18 Si 4i 3.92 .
15 Si 4i 19 Si 4i 5.32 .
15 Si 4i 20 Si 4i 5.08 .
16 Si 4i 17 Si 4i 3.92 .
16 Si 4i 18 Si 4i 3.54 .
16 Si 4i 19 Si 4i 5.08 .
16 Si 4i 20 Si 4i 5.32 .
17 Si 4i 18 Si 4i 3.71 .
17 Si 4i 19 Si 4i 2.48 .
17 Si 4i 20 Si 4i 3.70 .
18 Si 4i 19 Si 4i 3.70 .
18 Si 4i 20 Si 4i 2.51 .
19 Si 4i 20 Si 4i 3.71 .
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-9902
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