Material:

Sc2FeSi2

ID:

MMD-2374

Explore database:

Compounds with the same formula: Sc2FeSi2 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Sc2FeSi2

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)

9.8891

b (Å)

3.9852

c (Å)

9.4151

α (deg.)

90.000

β (deg.)

118.566

γ (deg.)

90.000

Volume (Å3)

325.880

Density (g/cm3)

4.116

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-779.4 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: Sc2FeSi2

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 4i 0.814906 0.000000 0.892019 -0.00 . .
2 Sc 4i 0.500744 0.500000 0.672164 -0.00 . .
3 Sc 4i 0.185094 0.000000 0.107981 -0.00 . .
4 Sc 4i 0.499256 0.500000 0.327836 -0.00 . .
5 Sc 4i 0.314906 0.500000 0.892019 -0.00 . .
6 Sc 4i 0.000744 0.000000 0.672164 -0.00 . .
7 Sc 4i 0.685094 0.500000 0.107981 -0.00 . .
8 Sc 4i 0.999256 0.000000 0.327836 -0.00 . .
9 Fe 4i 0.229327 0.500000 0.373357 -0.00 . .
10 Fe 4i 0.770673 0.500000 0.626643 -0.00 . .
11 Fe 4i 0.729327 0.000000 0.373357 -0.00 . .
12 Fe 4i 0.270673 0.000000 0.626643 -0.00 . .
13 Si 4i 0.493140 0.000000 0.126047 0.00 . .
14 Si 4i 0.353510 0.000000 0.434851 0.00 . .
15 Si 4i 0.506860 0.000000 0.873953 0.00 . .
16 Si 4i 0.646490 0.000000 0.565149 0.00 . .
17 Si 4i 0.993140 0.500000 0.126047 0.00 . .
18 Si 4i 0.853510 0.500000 0.434851 0.00 . .
19 Si 4i 0.006860 0.500000 0.873953 0.00 . .
20 Si 4i 0.146490 0.500000 0.565149 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 4i 2 Sc 4i 3.43 .
1 Sc 4i 3 Sc 4i 3.23 .
1 Sc 4i 4 Sc 4i 5.11 .
1 Sc 4i 5 Sc 4i 5.33 .
1 Sc 4i 6 Sc 4i 3.36 .
1 Sc 4i 7 Sc 4i 3.50 .
1 Sc 4i 8 Sc 4i 3.61 .
1 Sc 4i 9 Fe 4i 4.85 .
1 Sc 4i 10 Fe 4i 3.06 .
1 Sc 4i 11 Fe 4i 4.54 .
1 Sc 4i 12 Fe 4i 4.73 .
1 Sc 4i 13 Si 4i 4.66 .
1 Sc 4i 14 Si 4i 4.53 .
1 Sc 4i 15 Si 4i 2.97 .
1 Sc 4i 16 Si 4i 2.71 .
1 Sc 4i 17 Si 4i 2.87 .
1 Sc 4i 18 Si 4i 4.92 .
1 Sc 4i 19 Si 4i 2.81 .
1 Sc 4i 20 Si 4i 5.82 .
2 Sc 4i 3 Sc 4i 5.11 .
2 Sc 4i 4 Sc 4i 3.23 .
2 Sc 4i 5 Sc 4i 3.36 .
2 Sc 4i 6 Sc 4i 5.33 .
2 Sc 4i 7 Sc 4i 3.61 .
2 Sc 4i 8 Sc 4i 4.87 .
2 Sc 4i 9 Fe 4i 2.81 .
2 Sc 4i 10 Fe 4i 2.90 .
2 Sc 4i 11 Fe 4i 4.80 .
2 Sc 4i 12 Fe 4i 2.90 .
2 Sc 4i 13 Si 4i 4.75 .
2 Sc 4i 14 Si 4i 2.82 .
2 Sc 4i 15 Si 4i 2.73 .
2 Sc 4i 16 Si 4i 2.91 .
2 Sc 4i 17 Si 4i 4.70 .
2 Sc 4i 18 Si 4i 4.96 .
2 Sc 4i 19 Si 4i 4.42 .
2 Sc 4i 20 Si 4i 3.15 .
3 Sc 4i 4 Sc 4i 3.43 .
3 Sc 4i 5 Sc 4i 3.50 .
3 Sc 4i 6 Sc 4i 3.61 .
3 Sc 4i 7 Sc 4i 5.33 .
3 Sc 4i 8 Sc 4i 3.36 .
3 Sc 4i 9 Fe 4i 3.06 .
3 Sc 4i 10 Fe 4i 4.85 .
3 Sc 4i 11 Fe 4i 4.73 .
3 Sc 4i 12 Fe 4i 4.54 .
3 Sc 4i 13 Si 4i 2.97 .
3 Sc 4i 14 Si 4i 2.71 .
3 Sc 4i 15 Si 4i 4.66 .
3 Sc 4i 16 Si 4i 4.53 .
3 Sc 4i 17 Si 4i 2.81 .
3 Sc 4i 18 Si 4i 5.82 .
3 Sc 4i 19 Si 4i 2.87 .
3 Sc 4i 20 Si 4i 4.92 .
4 Sc 4i 5 Sc 4i 3.61 .
4 Sc 4i 6 Sc 4i 4.87 .
4 Sc 4i 7 Sc 4i 3.36 .
4 Sc 4i 8 Sc 4i 5.33 .
4 Sc 4i 9 Fe 4i 2.90 .
4 Sc 4i 10 Fe 4i 2.81 .
4 Sc 4i 11 Fe 4i 2.90 .
4 Sc 4i 12 Fe 4i 4.80 .
4 Sc 4i 13 Si 4i 2.73 .
4 Sc 4i 14 Si 4i 2.91 .
4 Sc 4i 15 Si 4i 4.75 .
4 Sc 4i 16 Si 4i 2.82 .
4 Sc 4i 17 Si 4i 4.42 .
4 Sc 4i 18 Si 4i 3.15 .
4 Sc 4i 19 Si 4i 4.70 .
4 Sc 4i 20 Si 4i 4.96 .
5 Sc 4i 6 Sc 4i 3.43 .
5 Sc 4i 7 Sc 4i 3.23 .
5 Sc 4i 8 Sc 4i 5.11 .
5 Sc 4i 9 Fe 4i 4.54 .
5 Sc 4i 10 Fe 4i 4.73 .
5 Sc 4i 11 Fe 4i 4.85 .
5 Sc 4i 12 Fe 4i 3.06 .
5 Sc 4i 13 Si 4i 2.87 .
5 Sc 4i 14 Si 4i 4.92 .
5 Sc 4i 15 Si 4i 2.81 .
5 Sc 4i 16 Si 4i 5.82 .
5 Sc 4i 17 Si 4i 4.66 .
5 Sc 4i 18 Si 4i 4.53 .
5 Sc 4i 19 Si 4i 2.97 .
5 Sc 4i 20 Si 4i 2.71 .
6 Sc 4i 7 Sc 4i 5.11 .
6 Sc 4i 8 Sc 4i 3.23 .
6 Sc 4i 9 Fe 4i 4.80 .
6 Sc 4i 10 Fe 4i 2.90 .
6 Sc 4i 11 Fe 4i 2.81 .
6 Sc 4i 12 Fe 4i 2.90 .
6 Sc 4i 13 Si 4i 4.70 .
6 Sc 4i 14 Si 4i 4.96 .
6 Sc 4i 15 Si 4i 4.42 .
6 Sc 4i 16 Si 4i 3.15 .
6 Sc 4i 17 Si 4i 4.75 .
6 Sc 4i 18 Si 4i 2.82 .
6 Sc 4i 19 Si 4i 2.73 .
6 Sc 4i 20 Si 4i 2.91 .
7 Sc 4i 8 Sc 4i 3.43 .
7 Sc 4i 9 Fe 4i 4.73 .
7 Sc 4i 10 Fe 4i 4.54 .
7 Sc 4i 11 Fe 4i 3.06 .
7 Sc 4i 12 Fe 4i 4.85 .
7 Sc 4i 13 Si 4i 2.81 .
7 Sc 4i 14 Si 4i 5.82 .
7 Sc 4i 15 Si 4i 2.87 .
7 Sc 4i 16 Si 4i 4.92 .
7 Sc 4i 17 Si 4i 2.97 .
7 Sc 4i 18 Si 4i 2.71 .
7 Sc 4i 19 Si 4i 4.66 .
7 Sc 4i 20 Si 4i 4.53 .
8 Sc 4i 9 Fe 4i 2.90 .
8 Sc 4i 10 Fe 4i 4.80 .
8 Sc 4i 11 Fe 4i 2.90 .
8 Sc 4i 12 Fe 4i 2.81 .
8 Sc 4i 13 Si 4i 4.42 .
8 Sc 4i 14 Si 4i 3.15 .
8 Sc 4i 15 Si 4i 4.70 .
8 Sc 4i 16 Si 4i 4.96 .
8 Sc 4i 17 Si 4i 2.73 .
8 Sc 4i 18 Si 4i 2.91 .
8 Sc 4i 19 Si 4i 4.75 .
8 Sc 4i 20 Si 4i 2.82 .
9 Fe 4i 10 Fe 4i 4.70 .
9 Fe 4i 11 Fe 4i 5.33 .
9 Fe 4i 12 Fe 4i 2.98 .
9 Fe 4i 13 Si 4i 4.69 .
9 Fe 4i 14 Si 4i 2.27 .
9 Fe 4i 15 Si 4i 4.62 .
9 Fe 4i 16 Si 4i 4.14 .
9 Fe 4i 17 Si 4i 2.38 .
9 Fe 4i 18 Si 4i 4.03 .
9 Fe 4i 19 Si 4i 4.13 .
9 Fe 4i 20 Si 4i 2.31 .
10 Fe 4i 11 Fe 4i 2.98 .
10 Fe 4i 12 Fe 4i 5.33 .
10 Fe 4i 13 Si 4i 4.62 .
10 Fe 4i 14 Si 4i 4.14 .
10 Fe 4i 15 Si 4i 4.69 .
10 Fe 4i 16 Si 4i 2.27 .
10 Fe 4i 17 Si 4i 4.13 .
10 Fe 4i 18 Si 4i 2.31 .
10 Fe 4i 19 Si 4i 2.38 .
10 Fe 4i 20 Si 4i 4.03 .
11 Fe 4i 12 Fe 4i 4.70 .
11 Fe 4i 13 Si 4i 2.38 .
11 Fe 4i 14 Si 4i 4.03 .
11 Fe 4i 15 Si 4i 4.13 .
11 Fe 4i 16 Si 4i 2.31 .
11 Fe 4i 17 Si 4i 4.69 .
11 Fe 4i 18 Si 4i 2.27 .
11 Fe 4i 19 Si 4i 4.62 .
11 Fe 4i 20 Si 4i 4.14 .
12 Fe 4i 13 Si 4i 4.13 .
12 Fe 4i 14 Si 4i 2.31 .
12 Fe 4i 15 Si 4i 2.38 .
12 Fe 4i 16 Si 4i 4.03 .
12 Fe 4i 17 Si 4i 4.62 .
12 Fe 4i 18 Si 4i 4.14 .
12 Fe 4i 19 Si 4i 4.69 .
12 Fe 4i 20 Si 4i 2.27 .
13 Si 4i 14 Si 4i 3.77 .
13 Si 4i 15 Si 4i 2.44 .
13 Si 4i 16 Si 4i 3.66 .
13 Si 4i 17 Si 4i 5.33 .
13 Si 4i 18 Si 4i 3.90 .
13 Si 4i 19 Si 4i 4.67 .
13 Si 4i 20 Si 4i 5.13 .
14 Si 4i 15 Si 4i 3.66 .
14 Si 4i 16 Si 4i 2.55 .
14 Si 4i 17 Si 4i 3.90 .
14 Si 4i 18 Si 4i 5.33 .
14 Si 4i 19 Si 4i 5.13 .
14 Si 4i 20 Si 4i 3.47 .
15 Si 4i 16 Si 4i 3.77 .
15 Si 4i 17 Si 4i 4.67 .
15 Si 4i 18 Si 4i 5.13 .
15 Si 4i 19 Si 4i 5.33 .
15 Si 4i 20 Si 4i 3.90 .
16 Si 4i 17 Si 4i 5.13 .
16 Si 4i 18 Si 4i 3.47 .
16 Si 4i 19 Si 4i 3.90 .
16 Si 4i 20 Si 4i 5.33 .
17 Si 4i 18 Si 4i 3.77 .
17 Si 4i 19 Si 4i 2.44 .
17 Si 4i 20 Si 4i 3.66 .
18 Si 4i 19 Si 4i 3.66 .
18 Si 4i 20 Si 4i 2.55 .
19 Si 4i 20 Si 4i 3.77 .
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-3618
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