Material:

ScCoSi

ID:

MMD-1742

Explore database:

Compounds with the same formula: ScCoSi (2 entries 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ScCoSi

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)

6.3924

b (Å)

3.9756

c (Å)

6.8671

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.520

Density (g/cm3)

5.023

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-843.9 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: ScCoSi

2 entries 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 4c 0.250000 0.995867 0.304801 -0.00 . .
2 Sc 4c 0.250000 0.495867 0.195199 -0.00 . .
3 Sc 4c 0.750000 0.004133 0.695199 -0.00 . .
4 Sc 4c 0.750000 0.504133 0.804801 -0.00 . .
5 Co 4c 0.250000 0.152752 0.939650 0.00 . .
6 Co 4c 0.250000 0.652752 0.560350 0.00 . .
7 Co 4c 0.750000 0.847248 0.060350 0.00 . .
8 Co 4c 0.750000 0.347248 0.439650 0.00 . .
9 Si 4c 0.250000 0.292797 0.609758 0.00 . .
10 Si 4c 0.250000 0.792797 0.890242 0.00 . .
11 Si 4c 0.750000 0.707203 0.390242 0.00 . .
12 Si 4c 0.750000 0.207203 0.109758 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 4c 2 Sc 4c 2.13 .
1 Sc 4c 3 Sc 4c 4.17 .
1 Sc 4c 4 Sc 4c 5.08 .
1 Sc 4c 5 Co 4c 2.58 .
1 Sc 4c 6 Co 4c 2.22 .
1 Sc 4c 7 Co 4c 3.66 .
1 Sc 4c 8 Co 4c 3.61 .
1 Sc 4c 9 Si 4c 2.40 .
1 Sc 4c 10 Si 4c 2.96 .
1 Sc 4c 11 Si 4c 3.45 .
1 Sc 4c 12 Si 4c 3.57 .
2 Sc 4c 3 Sc 4c 5.08 .
2 Sc 4c 4 Sc 4c 4.17 .
2 Sc 4c 5 Co 4c 2.22 .
2 Sc 4c 6 Co 4c 2.58 .
2 Sc 4c 7 Co 4c 3.61 .
2 Sc 4c 8 Co 4c 3.66 .
2 Sc 4c 9 Si 4c 2.96 .
2 Sc 4c 10 Si 4c 2.40 .
2 Sc 4c 11 Si 4c 3.57 .
2 Sc 4c 12 Si 4c 3.45 .
3 Sc 4c 4 Sc 4c 2.13 .
3 Sc 4c 5 Co 4c 3.66 .
3 Sc 4c 6 Co 4c 3.61 .
3 Sc 4c 7 Co 4c 2.58 .
3 Sc 4c 8 Co 4c 2.22 .
3 Sc 4c 9 Si 4c 3.45 .
3 Sc 4c 10 Si 4c 3.57 .
3 Sc 4c 11 Si 4c 2.40 .
3 Sc 4c 12 Si 4c 2.96 .
4 Sc 4c 5 Co 4c 3.61 .
4 Sc 4c 6 Co 4c 3.66 .
4 Sc 4c 7 Co 4c 2.22 .
4 Sc 4c 8 Co 4c 2.58 .
4 Sc 4c 9 Si 4c 3.57 .
4 Sc 4c 10 Si 4c 3.45 .
4 Sc 4c 11 Si 4c 2.96 .
4 Sc 4c 12 Si 4c 2.40 .
5 Co 4c 6 Co 4c 3.28 .
5 Co 4c 7 Co 4c 3.52 .
5 Co 4c 8 Co 4c 4.75 .
5 Co 4c 9 Si 4c 2.33 .
5 Co 4c 10 Si 4c 1.47 .
5 Co 4c 11 Si 4c 4.79 .
5 Co 4c 12 Si 4c 3.41 .
6 Co 4c 7 Co 4c 4.75 .
6 Co 4c 8 Co 4c 3.52 .
6 Co 4c 9 Si 4c 1.47 .
6 Co 4c 10 Si 4c 2.33 .
6 Co 4c 11 Si 4c 3.41 .
6 Co 4c 12 Si 4c 4.79 .
7 Co 4c 8 Co 4c 3.28 .
7 Co 4c 9 Si 4c 4.79 .
7 Co 4c 10 Si 4c 3.41 .
7 Co 4c 11 Si 4c 2.33 .
7 Co 4c 12 Si 4c 1.47 .
8 Co 4c 9 Si 4c 3.41 .
8 Co 4c 10 Si 4c 4.79 .
8 Co 4c 11 Si 4c 1.47 .
8 Co 4c 12 Si 4c 2.33 .
9 Si 4c 10 Si 4c 2.77 .
9 Si 4c 11 Si 4c 3.90 .
9 Si 4c 12 Si 4c 4.70 .
10 Si 4c 11 Si 4c 4.70 .
10 Si 4c 12 Si 4c 3.90 .
11 Si 4c 12 Si 4c 2.77 .
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-1103034
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