Material:

ScFeSi

ID:

MMD-2359

Explore database:

Compounds with the same formula: ScFeSi (1 entry found)
Compounds with the same elements: Sc-Fe-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

ScFeSi

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)

6.5351

b (Å)

4.0542

c (Å)

6.6640

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

176.560

Density (g/cm3)

4.849

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-688.6 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: ScFeSi

1 entry found

Compounds with the same elements: Sc-Fe-Si

11 entries found

Binary compounds in Sc-Fe system

5 entries found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.10 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 4c 0.750000 0.512553 0.808716 -0.00 . .
2 Sc 4c 0.250000 0.987447 0.308716 -0.00 . .
3 Sc 4c 0.750000 0.012553 0.691284 -0.00 . .
4 Sc 4c 0.250000 0.487447 0.191284 -0.00 . .
5 Fe 4c 0.250000 0.653516 0.562153 0.02 . .
6 Fe 4c 0.250000 0.153516 0.937847 0.02 . .
7 Fe 4c 0.750000 0.846484 0.062153 0.02 . .
8 Fe 4c 0.750000 0.346484 0.437847 0.02 . .
9 Si 4c 0.250000 0.799154 0.892319 -0.00 . .
10 Si 4c 0.250000 0.299154 0.607681 -0.00 . .
11 Si 4c 0.750000 0.200846 0.107681 -0.00 . .
12 Si 4c 0.750000 0.700846 0.392319 -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 5.05 .
1 Sc 4c 3 Sc 4c 2.17 .
1 Sc 4c 4 Sc 4c 4.15 .
1 Sc 4c 5 Fe 4c 3.70 .
1 Sc 4c 6 Fe 4c 3.68 .
1 Sc 4c 7 Fe 4c 2.16 .
1 Sc 4c 8 Fe 4c 2.56 .
1 Sc 4c 9 Si 4c 3.51 .
1 Sc 4c 10 Si 4c 3.64 .
1 Sc 4c 11 Si 4c 2.36 .
1 Sc 4c 12 Si 4c 2.88 .
2 Sc 4c 3 Sc 4c 4.15 .
2 Sc 4c 4 Sc 4c 2.17 .
2 Sc 4c 5 Fe 4c 2.16 .
2 Sc 4c 6 Fe 4c 2.56 .
2 Sc 4c 7 Fe 4c 3.70 .
2 Sc 4c 8 Fe 4c 3.68 .
2 Sc 4c 9 Si 4c 2.88 .
2 Sc 4c 10 Si 4c 2.36 .
2 Sc 4c 11 Si 4c 3.64 .
2 Sc 4c 12 Si 4c 3.51 .
3 Sc 4c 4 Sc 4c 5.05 .
3 Sc 4c 5 Fe 4c 3.68 .
3 Sc 4c 6 Fe 4c 3.70 .
3 Sc 4c 7 Fe 4c 2.56 .
3 Sc 4c 8 Fe 4c 2.16 .
3 Sc 4c 9 Si 4c 3.64 .
3 Sc 4c 10 Si 4c 3.51 .
3 Sc 4c 11 Si 4c 2.88 .
3 Sc 4c 12 Si 4c 2.36 .
4 Sc 4c 5 Fe 4c 2.56 .
4 Sc 4c 6 Fe 4c 2.16 .
4 Sc 4c 7 Fe 4c 3.68 .
4 Sc 4c 8 Fe 4c 3.70 .
4 Sc 4c 9 Si 4c 2.36 .
4 Sc 4c 10 Si 4c 2.88 .
4 Sc 4c 11 Si 4c 3.51 .
4 Sc 4c 12 Si 4c 3.64 .
5 Fe 4c 6 Fe 4c 3.22 .
5 Fe 4c 7 Fe 4c 4.73 .
5 Fe 4c 8 Fe 4c 3.59 .
5 Fe 4c 9 Si 4c 2.28 .
5 Fe 4c 10 Si 4c 1.47 .
5 Fe 4c 11 Si 4c 4.82 .
5 Fe 4c 12 Si 4c 3.46 .
6 Fe 4c 7 Fe 4c 3.59 .
6 Fe 4c 8 Fe 4c 4.73 .
6 Fe 4c 9 Si 4c 1.47 .
6 Fe 4c 10 Si 4c 2.28 .
6 Fe 4c 11 Si 4c 3.46 .
6 Fe 4c 12 Si 4c 4.82 .
7 Fe 4c 8 Fe 4c 3.22 .
7 Fe 4c 9 Si 4c 3.46 .
7 Fe 4c 10 Si 4c 4.82 .
7 Fe 4c 11 Si 4c 1.47 .
7 Fe 4c 12 Si 4c 2.28 .
8 Fe 4c 9 Si 4c 4.82 .
8 Fe 4c 10 Si 4c 3.46 .
8 Fe 4c 11 Si 4c 2.28 .
8 Fe 4c 12 Si 4c 1.47 .
9 Si 4c 10 Si 4c 2.78 .
9 Si 4c 11 Si 4c 3.92 .
9 Si 4c 12 Si 4c 4.68 .
10 Si 4c 11 Si 4c 4.68 .
10 Si 4c 12 Si 4c 3.92 .
11 Si 4c 12 Si 4c 2.78 .
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-22701
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