Material:

Sc4FeSi7

ID:

MMD-2217

Explore database:

Compounds with the same formula: Sc4FeSi7 (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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Sc4FeSi7

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)

3.6448

b (Å)

3.8495

c (Å)

14.0764

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

197.503

Density (g/cm3)

3.634

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-452.9 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: Sc4FeSi7

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

1.09 μB/cell

Averaged magnetic moment

0.09 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 1a 0.000000 0.000000 0.110702 0.01 . .
2 Sc 1b 0.000000 0.500000 0.595995 -0.05 . .
3 Sc 1d 0.500000 0.500000 0.414119 -0.13 . .
4 Sc 1c 0.500000 0.000000 0.898827 -0.01 . .
5 Fe 1a 0.000000 0.000000 0.406722 1.47 . .
6 Si 1b 0.000000 0.500000 0.268580 -0.00 . .
7 Si 1a 0.000000 0.000000 0.741342 -0.01 . .
8 Si 1c 0.500000 0.000000 0.270414 -0.01 . .
9 Si 1d 0.500000 0.500000 0.752880 -0.00 . .
10 Si 1b 0.000000 0.500000 0.943205 0.00 . .
11 Si 1d 0.500000 0.500000 0.054431 0.00 . .
12 Si 1c 0.500000 0.000000 0.542781 -0.03 . .
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 7.10 .
1 Sc 1a 3 Sc 1d 5.03 .
1 Sc 1a 4 Sc 1c 3.50 .
1 Sc 1a 5 Fe 1a 4.17 .
1 Sc 1a 6 Si 1b 2.94 .
1 Sc 1a 7 Si 1a 5.20 .
1 Sc 1a 8 Si 1c 2.89 .
1 Sc 1a 9 Si 1d 5.69 .
1 Sc 1a 10 Si 1b 3.04 .
1 Sc 1a 11 Si 1d 2.77 .
1 Sc 1a 12 Si 1c 6.35 .
2 Sc 1b 3 Sc 1d 3.14 .
2 Sc 1b 4 Sc 1c 5.02 .
2 Sc 1b 5 Fe 1a 3.29 .
2 Sc 1b 6 Si 1b 4.61 .
2 Sc 1b 7 Si 1a 2.81 .
2 Sc 1b 8 Si 1c 5.29 .
2 Sc 1b 9 Si 1d 2.86 .
2 Sc 1b 10 Si 1b 4.89 .
2 Sc 1b 11 Si 1d 6.71 .
2 Sc 1b 12 Si 1c 2.75 .
3 Sc 1d 4 Sc 1c 7.09 .
3 Sc 1d 5 Fe 1a 2.65 .
3 Sc 1d 6 Si 1b 2.74 .
3 Sc 1d 7 Si 1a 5.31 .
3 Sc 1d 8 Si 1c 2.79 .
3 Sc 1d 9 Si 1d 4.77 .
3 Sc 1d 10 Si 1b 6.87 .
3 Sc 1d 11 Si 1d 5.06 .
3 Sc 1d 12 Si 1c 2.64 .
4 Sc 1c 5 Fe 1a 7.16 .
4 Sc 1c 6 Si 1b 5.84 .
4 Sc 1c 7 Si 1a 2.87 .
4 Sc 1c 8 Si 1c 5.23 .
4 Sc 1c 9 Si 1d 2.82 .
4 Sc 1c 10 Si 1b 2.72 .
4 Sc 1c 11 Si 1d 2.92 .
4 Sc 1c 12 Si 1c 5.01 .
5 Fe 1a 6 Si 1b 2.74 .
5 Fe 1a 7 Si 1a 4.71 .
5 Fe 1a 8 Si 1c 2.65 .
5 Fe 1a 9 Si 1d 5.55 .
5 Fe 1a 10 Si 1b 6.80 .
5 Fe 1a 11 Si 1d 5.62 .
5 Fe 1a 12 Si 1c 2.64 .
6 Si 1b 7 Si 1a 6.93 .
6 Si 1b 8 Si 1c 2.65 .
6 Si 1b 9 Si 1d 7.06 .
6 Si 1b 10 Si 1b 4.58 .
6 Si 1b 11 Si 1d 3.52 .
6 Si 1b 12 Si 1c 4.68 .
7 Si 1a 8 Si 1c 6.87 .
7 Si 1a 9 Si 1d 2.66 .
7 Si 1a 10 Si 1b 3.43 .
7 Si 1a 11 Si 1d 5.14 .
7 Si 1a 12 Si 1c 3.34 .
8 Si 1c 9 Si 1d 7.06 .
8 Si 1c 10 Si 1b 5.31 .
8 Si 1c 11 Si 1d 3.60 .
8 Si 1c 12 Si 1c 3.83 .
9 Si 1d 10 Si 1b 3.24 .
9 Si 1d 11 Si 1d 4.24 .
9 Si 1d 12 Si 1c 3.53 .
10 Si 1b 11 Si 1d 2.40 .
10 Si 1b 12 Si 1c 6.23 .
11 Si 1d 12 Si 1c 7.14 .
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-1219407
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