Material:

Sc(FeSi)2

ID:

MMD-2383

Explore database:

Compounds with the same formula: Sc(FeSi)2 (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

57

Hermann-Mauguin

Pbcm

Hall

-P 2c 2b

Point group

mmm

Structure data:

Normalized formula

Sc(FeSi)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

7.4473

b (Å)

7.0632

c (Å)

4.9841

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

262.173

Density (g/cm3)

5.392

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-686.2 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: Sc(FeSi)2

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

4.06 μB/cell

Averaged magnetic moment

0.20 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 4d 0.750000 0.905779 0.248297 -0.04 . .
2 Sc 4d 0.250000 0.094221 0.751703 -0.04 . .
3 Sc 4d 0.750000 0.405779 0.751703 -0.04 . .
4 Sc 4d 0.250000 0.594221 0.248297 -0.04 . .
5 Fe 4d 0.750000 0.511266 0.115948 -0.10 . .
6 Fe 4d 0.250000 0.488734 0.884052 -0.10 . .
7 Fe 4d 0.750000 0.011267 0.884052 -0.10 . .
8 Fe 4d 0.250000 0.988734 0.115948 -0.10 . .
9 Fe 4c 0.000000 0.750000 0.617115 1.22 . .
10 Fe 4c 0.500000 0.250000 0.382885 1.22 . .
11 Fe 4c 0.000000 0.250000 0.382885 1.22 . .
12 Fe 4c 0.500000 0.750000 0.617115 1.22 . .
13 Si 4d 0.750000 0.549852 0.417066 -0.03 . .
14 Si 4d 0.250000 0.450148 0.582934 -0.03 . .
15 Si 4d 0.750000 0.049852 0.582934 -0.03 . .
16 Si 4d 0.250000 0.950148 0.417066 -0.03 . .
17 Si 4c 0.000000 0.750000 0.950516 0.00 . .
18 Si 4c 0.500000 0.250000 0.049484 0.00 . .
19 Si 4c 0.000000 0.250000 0.049484 0.00 . .
20 Si 4c 0.500000 0.750000 0.950516 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 4d 2 Sc 4d 4.67 .
1 Sc 4d 3 Sc 4d 4.31 .
1 Sc 4d 4 Sc 4d 4.33 .
1 Sc 4d 5 Fe 4d 2.86 .
1 Sc 4d 6 Fe 4d 5.08 .
1 Sc 4d 7 Fe 4d 1.96 .
1 Sc 4d 8 Fe 4d 3.83 .
1 Sc 4d 9 Fe 4c 2.84 .
1 Sc 4d 10 Fe 4c 3.13 .
1 Sc 4d 11 Fe 4c 3.13 .
1 Sc 4d 12 Fe 4c 2.84 .
1 Sc 4d 13 Si 4d 2.65 .
1 Sc 4d 14 Si 4d 5.20 .
1 Sc 4d 15 Si 4d 1.95 .
1 Sc 4d 16 Si 4d 3.83 .
1 Sc 4d 17 Si 4c 2.62 .
1 Sc 4d 18 Si 4c 3.22 .
1 Sc 4d 19 Si 4c 3.22 .
1 Sc 4d 20 Si 4c 2.62 .
2 Sc 4d 3 Sc 4d 4.33 .
2 Sc 4d 4 Sc 4d 4.31 .
2 Sc 4d 5 Fe 4d 5.08 .
2 Sc 4d 6 Fe 4d 2.86 .
2 Sc 4d 7 Fe 4d 3.83 .
2 Sc 4d 8 Fe 4d 1.96 .
2 Sc 4d 9 Fe 4c 3.13 .
2 Sc 4d 10 Fe 4c 2.84 .
2 Sc 4d 11 Fe 4c 2.84 .
2 Sc 4d 12 Fe 4c 3.13 .
2 Sc 4d 13 Si 4d 5.20 .
2 Sc 4d 14 Si 4d 2.65 .
2 Sc 4d 15 Si 4d 3.83 .
2 Sc 4d 16 Si 4d 1.95 .
2 Sc 4d 17 Si 4c 3.22 .
2 Sc 4d 18 Si 4c 2.62 .
2 Sc 4d 19 Si 4c 2.62 .
2 Sc 4d 20 Si 4c 3.22 .
3 Sc 4d 4 Sc 4d 4.67 .
3 Sc 4d 5 Fe 4d 1.96 .
3 Sc 4d 6 Fe 4d 3.83 .
3 Sc 4d 7 Fe 4d 2.86 .
3 Sc 4d 8 Fe 4d 5.08 .
3 Sc 4d 9 Fe 4c 3.13 .
3 Sc 4d 10 Fe 4c 2.84 .
3 Sc 4d 11 Fe 4c 2.84 .
3 Sc 4d 12 Fe 4c 3.13 .
3 Sc 4d 13 Si 4d 1.95 .
3 Sc 4d 14 Si 4d 3.83 .
3 Sc 4d 15 Si 4d 2.65 .
3 Sc 4d 16 Si 4d 5.20 .
3 Sc 4d 17 Si 4c 3.22 .
3 Sc 4d 18 Si 4c 2.62 .
3 Sc 4d 19 Si 4c 2.62 .
3 Sc 4d 20 Si 4c 3.22 .
4 Sc 4d 5 Fe 4d 3.83 .
4 Sc 4d 6 Fe 4d 1.96 .
4 Sc 4d 7 Fe 4d 5.08 .
4 Sc 4d 8 Fe 4d 2.86 .
4 Sc 4d 9 Fe 4c 2.84 .
4 Sc 4d 10 Fe 4c 3.13 .
4 Sc 4d 11 Fe 4c 3.13 .
4 Sc 4d 12 Fe 4c 2.84 .
4 Sc 4d 13 Si 4d 3.83 .
4 Sc 4d 14 Si 4d 1.95 .
4 Sc 4d 15 Si 4d 5.20 .
4 Sc 4d 16 Si 4d 2.65 .
4 Sc 4d 17 Si 4c 2.62 .
4 Sc 4d 18 Si 4c 3.22 .
4 Sc 4d 19 Si 4c 3.22 .
4 Sc 4d 20 Si 4c 2.62 .
5 Fe 4d 6 Fe 4d 3.90 .
5 Fe 4d 7 Fe 4d 3.72 .
5 Fe 4d 8 Fe 4d 5.02 .
5 Fe 4d 9 Fe 4c 3.53 .
5 Fe 4d 10 Fe 4c 2.94 .
5 Fe 4d 11 Fe 4c 2.94 .
5 Fe 4d 12 Fe 4c 3.53 .
5 Fe 4d 13 Si 4d 1.53 .
5 Fe 4d 14 Si 4d 4.41 .
5 Fe 4d 15 Si 4d 4.00 .
5 Fe 4d 16 Si 4d 5.07 .
5 Fe 4d 17 Si 4c 2.64 .
5 Fe 4d 18 Si 4c 2.64 .
5 Fe 4d 19 Si 4c 2.64 .
5 Fe 4d 20 Si 4c 2.64 .
6 Fe 4d 7 Fe 4d 5.02 .
6 Fe 4d 8 Fe 4d 3.72 .
6 Fe 4d 9 Fe 4c 2.94 .
6 Fe 4d 10 Fe 4c 3.53 .
6 Fe 4d 11 Fe 4c 3.53 .
6 Fe 4d 12 Fe 4c 2.94 .
6 Fe 4d 13 Si 4d 4.41 .
6 Fe 4d 14 Si 4d 1.53 .
6 Fe 4d 15 Si 4d 5.07 .
6 Fe 4d 16 Si 4d 4.00 .
6 Fe 4d 17 Si 4c 2.64 .
6 Fe 4d 18 Si 4c 2.64 .
6 Fe 4d 19 Si 4c 2.64 .
6 Fe 4d 20 Si 4c 2.64 .
7 Fe 4d 8 Fe 4d 3.90 .
7 Fe 4d 9 Fe 4c 2.94 .
7 Fe 4d 10 Fe 4c 3.53 .
7 Fe 4d 11 Fe 4c 3.53 .
7 Fe 4d 12 Fe 4c 2.94 .
7 Fe 4d 13 Si 4d 4.00 .
7 Fe 4d 14 Si 4d 5.07 .
7 Fe 4d 15 Si 4d 1.53 .
7 Fe 4d 16 Si 4d 4.41 .
7 Fe 4d 17 Si 4c 2.64 .
7 Fe 4d 18 Si 4c 2.64 .
7 Fe 4d 19 Si 4c 2.64 .
7 Fe 4d 20 Si 4c 2.64 .
8 Fe 4d 9 Fe 4c 3.53 .
8 Fe 4d 10 Fe 4c 2.94 .
8 Fe 4d 11 Fe 4c 2.94 .
8 Fe 4d 12 Fe 4c 3.53 .
8 Fe 4d 13 Si 4d 5.07 .
8 Fe 4d 14 Si 4d 4.00 .
8 Fe 4d 15 Si 4d 4.41 .
8 Fe 4d 16 Si 4d 1.53 .
8 Fe 4d 17 Si 4c 2.64 .
8 Fe 4d 18 Si 4c 2.64 .
8 Fe 4d 19 Si 4c 2.64 .
8 Fe 4d 20 Si 4c 2.64 .
9 Fe 4c 10 Fe 4c 5.26 .
9 Fe 4c 11 Fe 4c 3.72 .
9 Fe 4c 12 Fe 4c 3.72 .
9 Fe 4c 13 Si 4d 2.54 .
9 Fe 4c 14 Si 4d 2.83 .
9 Fe 4c 15 Si 4d 2.83 .
9 Fe 4c 16 Si 4d 2.54 .
9 Fe 4c 17 Si 4c 1.66 .
9 Fe 4c 18 Si 4c 5.57 .
9 Fe 4c 19 Si 4c 4.14 .
9 Fe 4c 20 Si 4c 4.08 .
10 Fe 4c 11 Fe 4c 3.72 .
10 Fe 4c 12 Fe 4c 3.72 .
10 Fe 4c 13 Si 4d 2.83 .
10 Fe 4c 14 Si 4d 2.54 .
10 Fe 4c 15 Si 4d 2.54 .
10 Fe 4c 16 Si 4d 2.83 .
10 Fe 4c 17 Si 4c 5.57 .
10 Fe 4c 18 Si 4c 1.66 .
10 Fe 4c 19 Si 4c 4.08 .
10 Fe 4c 20 Si 4c 4.14 .
11 Fe 4c 12 Fe 4c 5.26 .
11 Fe 4c 13 Si 4d 2.83 .
11 Fe 4c 14 Si 4d 2.54 .
11 Fe 4c 15 Si 4d 2.54 .
11 Fe 4c 16 Si 4d 2.83 .
11 Fe 4c 17 Si 4c 4.14 .
11 Fe 4c 18 Si 4c 4.08 .
11 Fe 4c 19 Si 4c 1.66 .
11 Fe 4c 20 Si 4c 5.57 .
12 Fe 4c 13 Si 4d 2.54 .
12 Fe 4c 14 Si 4d 2.83 .
12 Fe 4c 15 Si 4d 2.83 .
12 Fe 4c 16 Si 4d 2.54 .
12 Fe 4c 17 Si 4c 4.08 .
12 Fe 4c 18 Si 4c 4.14 .
12 Fe 4c 19 Si 4c 5.57 .
12 Fe 4c 20 Si 4c 1.66 .
13 Si 4d 14 Si 4d 3.88 .
13 Si 4d 15 Si 4d 3.63 .
13 Si 4d 16 Si 4d 4.68 .
13 Si 4d 17 Si 4c 3.30 .
13 Si 4d 18 Si 4c 3.36 .
13 Si 4d 19 Si 4c 3.36 .
13 Si 4d 20 Si 4c 3.30 .
14 Si 4d 15 Si 4d 4.68 .
14 Si 4d 16 Si 4d 3.63 .
14 Si 4d 17 Si 4c 3.36 .
14 Si 4d 18 Si 4c 3.30 .
14 Si 4d 19 Si 4c 3.30 .
14 Si 4d 20 Si 4c 3.36 .
15 Si 4d 16 Si 4d 3.88 .
15 Si 4d 17 Si 4c 3.36 .
15 Si 4d 18 Si 4c 3.30 .
15 Si 4d 19 Si 4c 3.30 .
15 Si 4d 20 Si 4c 3.36 .
16 Si 4d 17 Si 4c 3.30 .
16 Si 4d 18 Si 4c 3.36 .
16 Si 4d 19 Si 4c 3.36 .
16 Si 4d 20 Si 4c 3.30 .
17 Si 4c 18 Si 4c 5.16 .
17 Si 4c 19 Si 4c 3.57 .
17 Si 4c 20 Si 4c 3.72 .
18 Si 4c 19 Si 4c 3.72 .
18 Si 4c 20 Si 4c 3.57 .
19 Si 4c 20 Si 4c 5.16 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-505554
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: