Material:

ScCoSi

ID:

MMD-1704

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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

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)

3.6193

b (Å)

14.6109

c (Å)

3.5680

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.676

Density (g/cm3)

4.646

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-104.4 meV/atom

Formation energy above hull

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

Ferromagnetic

Total magnetic moment

2.93 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 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 4c 0.000000 0.404642 0.250000 -0.09 . .
2 Sc 4c 0.500000 0.095358 0.750000 -0.09 . .
3 Sc 4c 0.500000 0.904642 0.250000 -0.09 . .
4 Sc 4c 0.000000 0.595358 0.750000 -0.09 . .
5 Co 4c 0.000000 0.050154 0.250000 0.87 . .
6 Co 4c 0.500000 0.449846 0.750000 0.87 . .
7 Co 4c 0.500000 0.550154 0.250000 0.87 . .
8 Co 4c 0.000000 0.949846 0.750000 0.87 . .
9 Si 4c 0.500000 0.254186 0.250000 0.01 . .
10 Si 4c 0.000000 0.245814 0.750000 0.01 . .
11 Si 4c 0.000000 0.754186 0.250000 0.01 . .
12 Si 4c 0.500000 0.745814 0.750000 0.01 . .
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 5.18 .
1 Sc 4c 3 Sc 4c 7.53 .
1 Sc 4c 4 Sc 4c 3.31 .
1 Sc 4c 5 Co 4c 5.18 .
1 Sc 4c 6 Co 4c 2.63 .
1 Sc 4c 7 Co 4c 2.79 .
1 Sc 4c 8 Co 4c 6.88 .
1 Sc 4c 9 Si 4c 2.85 .
1 Sc 4c 10 Si 4c 2.93 .
1 Sc 4c 11 Si 4c 5.11 .
1 Sc 4c 12 Si 4c 5.60 .
2 Sc 4c 3 Sc 4c 3.31 .
2 Sc 4c 4 Sc 4c 7.53 .
2 Sc 4c 5 Co 4c 2.63 .
2 Sc 4c 6 Co 4c 5.18 .
2 Sc 4c 7 Co 4c 6.88 .
2 Sc 4c 8 Co 4c 2.79 .
2 Sc 4c 9 Si 4c 2.93 .
2 Sc 4c 10 Si 4c 2.85 .
2 Sc 4c 11 Si 4c 5.60 .
2 Sc 4c 12 Si 4c 5.11 .
3 Sc 4c 4 Sc 4c 5.18 .
3 Sc 4c 5 Co 4c 2.79 .
3 Sc 4c 6 Co 4c 6.88 .
3 Sc 4c 7 Co 4c 5.18 .
3 Sc 4c 8 Co 4c 2.63 .
3 Sc 4c 9 Si 4c 5.11 .
3 Sc 4c 10 Si 4c 5.60 .
3 Sc 4c 11 Si 4c 2.85 .
3 Sc 4c 12 Si 4c 2.93 .
4 Sc 4c 5 Co 4c 6.88 .
4 Sc 4c 6 Co 4c 2.79 .
4 Sc 4c 7 Co 4c 2.63 .
4 Sc 4c 8 Co 4c 5.18 .
4 Sc 4c 9 Si 4c 5.60 .
4 Sc 4c 10 Si 4c 5.11 .
4 Sc 4c 11 Si 4c 2.93 .
4 Sc 4c 12 Si 4c 2.85 .
5 Co 4c 6 Co 4c 6.37 .
5 Co 4c 7 Co 4c 7.53 .
5 Co 4c 8 Co 4c 2.31 .
5 Co 4c 9 Si 4c 3.49 .
5 Co 4c 10 Si 4c 3.37 .
5 Co 4c 11 Si 4c 4.32 .
5 Co 4c 12 Si 4c 5.12 .
6 Co 4c 7 Co 4c 2.31 .
6 Co 4c 8 Co 4c 7.53 .
6 Co 4c 9 Si 4c 3.37 .
6 Co 4c 10 Si 4c 3.49 .
6 Co 4c 11 Si 4c 5.12 .
6 Co 4c 12 Si 4c 4.32 .
7 Co 4c 8 Co 4c 6.37 .
7 Co 4c 9 Si 4c 4.32 .
7 Co 4c 10 Si 4c 5.12 .
7 Co 4c 11 Si 4c 3.49 .
7 Co 4c 12 Si 4c 3.37 .
8 Co 4c 9 Si 4c 5.12 .
8 Co 4c 10 Si 4c 4.32 .
8 Co 4c 11 Si 4c 3.37 .
8 Co 4c 12 Si 4c 3.49 .
9 Si 4c 10 Si 4c 2.54 .
9 Si 4c 11 Si 4c 7.53 .
9 Si 4c 12 Si 4c 7.40 .
10 Si 4c 11 Si 4c 7.40 .
10 Si 4c 12 Si 4c 7.53 .
11 Si 4c 12 Si 4c 2.54 .
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-1024998
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