Material:

Sc4CoSi7

ID:

MMD-1854

Explore database:

Compounds with the same formula: Sc4CoSi7 (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

orthorhombic

Space group number

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Sc4CoSi7

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

3.6392

b (Å)

3.8688

c (Å)

14.1157

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.741

Density (g/cm3)

3.638

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-470.0 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: Sc4CoSi7

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

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 1a 0.000000 0.000000 0.108864 0.00 . .
2 Sc 1b 0.000000 0.500000 0.596333 -0.00 . .
3 Sc 1d 0.500000 0.500000 0.414474 0.00 . .
4 Sc 1c 0.500000 0.000000 0.899019 0.00 . .
5 Co 1a 0.000000 0.000000 0.408638 -0.00 . .
6 Si 1b 0.000000 0.500000 0.270340 -0.00 . .
7 Si 1a 0.000000 0.000000 0.742678 0.00 . .
8 Si 1c 0.500000 0.000000 0.271811 0.00 . .
9 Si 1d 0.500000 0.500000 0.752919 -0.00 . .
10 Si 1b 0.000000 0.500000 0.942165 -0.00 . .
11 Si 1d 0.500000 0.500000 0.053805 -0.00 . .
12 Si 1c 0.500000 0.000000 0.538954 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 1a 2 Sc 1b 7.15 .
1 Sc 1a 3 Sc 1d 5.07 .
1 Sc 1a 4 Sc 1c 3.48 .
1 Sc 1a 5 Co 1a 4.23 .
1 Sc 1a 6 Si 1b 2.99 .
1 Sc 1a 7 Si 1a 5.17 .
1 Sc 1a 8 Si 1c 2.93 .
1 Sc 1a 9 Si 1d 5.68 .
1 Sc 1a 10 Si 1b 3.05 .
1 Sc 1a 11 Si 1d 2.77 .
1 Sc 1a 12 Si 1c 6.34 .
2 Sc 1b 3 Sc 1d 3.15 .
2 Sc 1b 4 Sc 1c 5.03 .
2 Sc 1b 5 Co 1a 3.28 .
2 Sc 1b 6 Si 1b 4.60 .
2 Sc 1b 7 Si 1a 2.83 .
2 Sc 1b 8 Si 1c 5.30 .
2 Sc 1b 9 Si 1d 2.86 .
2 Sc 1b 10 Si 1b 4.88 .
2 Sc 1b 11 Si 1d 6.71 .
2 Sc 1b 12 Si 1c 2.78 .
3 Sc 1d 4 Sc 1c 7.11 .
3 Sc 1d 5 Co 1a 2.66 .
3 Sc 1d 6 Si 1b 2.73 .
3 Sc 1d 7 Si 1a 5.34 .
3 Sc 1d 8 Si 1c 2.79 .
3 Sc 1d 9 Si 1d 4.78 .
3 Sc 1d 10 Si 1b 6.91 .
3 Sc 1d 11 Si 1d 5.09 .
3 Sc 1d 12 Si 1c 2.61 .
4 Sc 1c 5 Co 1a 7.16 .
4 Sc 1c 6 Si 1b 5.88 .
4 Sc 1c 7 Si 1a 2.86 .
4 Sc 1c 8 Si 1c 5.26 .
4 Sc 1c 9 Si 1d 2.83 .
4 Sc 1c 10 Si 1b 2.72 .
4 Sc 1c 11 Si 1d 2.92 .
4 Sc 1c 12 Si 1c 5.08 .
5 Co 1a 6 Si 1b 2.75 .
5 Co 1a 7 Si 1a 4.72 .
5 Co 1a 8 Si 1c 2.65 .
5 Co 1a 9 Si 1d 5.54 .
5 Co 1a 10 Si 1b 6.86 .
5 Co 1a 11 Si 1d 5.67 .
5 Co 1a 12 Si 1c 2.59 .
6 Si 1b 7 Si 1a 6.94 .
6 Si 1b 8 Si 1c 2.66 .
6 Si 1b 9 Si 1d 7.05 .
6 Si 1b 10 Si 1b 4.63 .
6 Si 1b 11 Si 1d 3.56 .
6 Si 1b 12 Si 1c 4.63 .
7 Si 1a 8 Si 1c 6.89 .
7 Si 1a 9 Si 1d 2.66 .
7 Si 1a 10 Si 1b 3.42 .
7 Si 1a 11 Si 1d 5.13 .
7 Si 1a 12 Si 1c 3.40 .
8 Si 1c 9 Si 1d 7.06 .
8 Si 1c 10 Si 1b 5.36 .
8 Si 1c 11 Si 1d 3.63 .
8 Si 1c 12 Si 1c 3.77 .
9 Si 1d 10 Si 1b 3.23 .
9 Si 1d 11 Si 1d 4.25 .
9 Si 1d 12 Si 1c 3.59 .
10 Si 1b 11 Si 1d 2.41 .
10 Si 1b 12 Si 1c 6.28 .
11 Si 1d 12 Si 1c 7.12 .
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-1219384
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