Material:

Sc2Fe3Si

ID:

MMD-2218

Explore database:

Compounds with the same formula: Sc2Fe3Si (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Sc2Fe3Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.0781

b (Å)

4.9705

c (Å)

8.4927

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

341.002

Density (g/cm3)

5.562

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-445.5 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: Sc2Fe3Si

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

14.13 μB/cell

Averaged magnetic moment

0.59 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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 0.000000 0.330607 0.307445 -0.25 . .
2 Sc 4c 0.000000 0.668281 0.184527 -0.30 . .
3 Sc 4c 0.000000 0.668281 0.815473 -0.30 . .
4 Sc 4c 0.000000 0.330607 0.692555 -0.25 . .
5 Sc 4c 0.500000 0.830607 0.307445 -0.25 . .
6 Sc 4c 0.500000 0.168281 0.184527 -0.30 . .
7 Sc 4c 0.500000 0.168281 0.815473 -0.30 . .
8 Sc 4c 0.500000 0.830607 0.692555 -0.25 . .
9 Fe 2b 0.000000 0.831848 0.500000 1.44 . .
10 Fe 2b 0.753115 0.417419 0.000000 1.65 . .
11 Fe 4d 0.246885 0.417419 0.000000 1.65 . .
12 Fe 4d 0.000000 0.170736 0.000000 1.77 . .
13 Fe 4d 0.000000 0.999709 0.249222 1.30 . .
14 Fe 4d 0.000000 0.999709 0.750778 1.30 . .
15 Fe 2a 0.500000 0.331848 0.500000 1.44 . .
16 Fe 2a 0.253115 0.917419 0.000000 1.65 . .
17 Fe 4c 0.746885 0.917419 0.000000 1.65 . .
18 Fe 4c 0.500000 0.670736 0.000000 1.77 . .
19 Fe 4c 0.500000 0.499709 0.249222 1.30 . .
20 Fe 4c 0.500000 0.499709 0.750778 1.30 . .
21 Si 4e 0.247982 0.582708 0.500000 -0.03 . .
22 Si 4e 0.752018 0.582708 0.500000 -0.03 . .
23 Si 4e 0.747982 0.082708 0.500000 -0.03 . .
24 Si 4e 0.252018 0.082708 0.500000 -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 4c 2 Sc 4c 1.98 .
1 Sc 4c 3 Sc 4c 4.50 .
1 Sc 4c 4 Sc 4c 3.27 .
1 Sc 4c 5 Sc 4c 4.74 .
1 Sc 4c 6 Sc 4c 4.25 .
1 Sc 4c 7 Sc 4c 5.87 .
1 Sc 4c 8 Sc 4c 5.76 .
1 Sc 4c 9 Fe 2b 2.97 .
1 Sc 4c 10 Fe 2b 3.31 .
1 Sc 4c 11 Fe 4d 3.31 .
1 Sc 4c 12 Fe 4d 2.73 .
1 Sc 4c 13 Fe 4d 1.72 .
1 Sc 4c 14 Fe 4d 4.11 .
1 Sc 4c 15 Fe 2a 4.36 .
1 Sc 4c 16 Fe 2a 3.90 .
1 Sc 4c 17 Fe 4c 3.90 .
1 Sc 4c 18 Fe 4c 5.10 .
1 Sc 4c 19 Fe 4c 4.16 .
1 Sc 4c 20 Fe 4c 5.59 .
1 Sc 4c 21 Si 4e 2.87 .
1 Sc 4c 22 Si 4e 2.87 .
1 Sc 4c 23 Si 4e 2.89 .
1 Sc 4c 24 Si 4e 2.89 .
2 Sc 4c 3 Sc 4c 3.13 .
2 Sc 4c 4 Sc 4c 4.50 .
2 Sc 4c 5 Sc 4c 4.25 .
2 Sc 4c 6 Sc 4c 4.74 .
2 Sc 4c 7 Sc 4c 5.68 .
2 Sc 4c 8 Sc 4c 5.87 .
2 Sc 4c 9 Fe 2b 2.80 .
2 Sc 4c 10 Fe 2b 2.83 .
2 Sc 4c 11 Fe 4d 2.83 .
2 Sc 4c 12 Fe 4d 2.93 .
2 Sc 4c 13 Fe 4d 1.74 .
2 Sc 4c 14 Fe 4d 4.04 .
2 Sc 4c 15 Fe 2a 5.13 .
2 Sc 4c 16 Fe 2a 2.86 .
2 Sc 4c 17 Fe 4c 2.86 .
2 Sc 4c 18 Fe 4c 4.33 .
2 Sc 4c 19 Fe 4c 4.16 .
2 Sc 4c 20 Fe 4c 5.53 .
2 Sc 4c 21 Si 4e 3.37 .
2 Sc 4c 22 Si 4e 3.37 .
2 Sc 4c 23 Si 4e 3.95 .
2 Sc 4c 24 Si 4e 3.95 .
3 Sc 4c 4 Sc 4c 1.98 .
3 Sc 4c 5 Sc 4c 5.87 .
3 Sc 4c 6 Sc 4c 5.68 .
3 Sc 4c 7 Sc 4c 4.74 .
3 Sc 4c 8 Sc 4c 4.25 .
3 Sc 4c 9 Fe 2b 2.80 .
3 Sc 4c 10 Fe 2b 2.83 .
3 Sc 4c 11 Fe 4d 2.83 .
3 Sc 4c 12 Fe 4d 2.93 .
3 Sc 4c 13 Fe 4d 4.04 .
3 Sc 4c 14 Fe 4d 1.74 .
3 Sc 4c 15 Fe 2a 5.13 .
3 Sc 4c 16 Fe 2a 2.86 .
3 Sc 4c 17 Fe 4c 2.86 .
3 Sc 4c 18 Fe 4c 4.33 .
3 Sc 4c 19 Fe 4c 5.53 .
3 Sc 4c 20 Fe 4c 4.16 .
3 Sc 4c 21 Si 4e 3.37 .
3 Sc 4c 22 Si 4e 3.37 .
3 Sc 4c 23 Si 4e 3.95 .
3 Sc 4c 24 Si 4e 3.95 .
4 Sc 4c 5 Sc 4c 5.76 .
4 Sc 4c 6 Sc 4c 5.87 .
4 Sc 4c 7 Sc 4c 4.25 .
4 Sc 4c 8 Sc 4c 4.74 .
4 Sc 4c 9 Fe 2b 2.97 .
4 Sc 4c 10 Fe 2b 3.31 .
4 Sc 4c 11 Fe 4d 3.31 .
4 Sc 4c 12 Fe 4d 2.73 .
4 Sc 4c 13 Fe 4d 4.11 .
4 Sc 4c 14 Fe 4d 1.72 .
4 Sc 4c 15 Fe 2a 4.36 .
4 Sc 4c 16 Fe 2a 3.90 .
4 Sc 4c 17 Fe 4c 3.90 .
4 Sc 4c 18 Fe 4c 5.10 .
4 Sc 4c 19 Fe 4c 5.59 .
4 Sc 4c 20 Fe 4c 4.16 .
4 Sc 4c 21 Si 4e 2.87 .
4 Sc 4c 22 Si 4e 2.87 .
4 Sc 4c 23 Si 4e 2.89 .
4 Sc 4c 24 Si 4e 2.89 .
5 Sc 4c 6 Sc 4c 1.98 .
5 Sc 4c 7 Sc 4c 4.50 .
5 Sc 4c 8 Sc 4c 3.27 .
5 Sc 4c 9 Fe 2b 4.36 .
5 Sc 4c 10 Fe 2b 3.90 .
5 Sc 4c 11 Fe 4d 3.90 .
5 Sc 4c 12 Fe 4d 5.10 .
5 Sc 4c 13 Fe 4d 4.16 .
5 Sc 4c 14 Fe 4d 5.59 .
5 Sc 4c 15 Fe 2a 2.97 .
5 Sc 4c 16 Fe 2a 3.31 .
5 Sc 4c 17 Fe 4c 3.31 .
5 Sc 4c 18 Fe 4c 2.73 .
5 Sc 4c 19 Fe 4c 1.72 .
5 Sc 4c 20 Fe 4c 4.11 .
5 Sc 4c 21 Si 4e 2.89 .
5 Sc 4c 22 Si 4e 2.89 .
5 Sc 4c 23 Si 4e 2.87 .
5 Sc 4c 24 Si 4e 2.87 .
6 Sc 4c 7 Sc 4c 3.13 .
6 Sc 4c 8 Sc 4c 4.50 .
6 Sc 4c 9 Fe 2b 5.13 .
6 Sc 4c 10 Fe 2b 2.86 .
6 Sc 4c 11 Fe 4d 2.86 .
6 Sc 4c 12 Fe 4d 4.33 .
6 Sc 4c 13 Fe 4d 4.16 .
6 Sc 4c 14 Fe 4d 5.53 .
6 Sc 4c 15 Fe 2a 2.80 .
6 Sc 4c 16 Fe 2a 2.83 .
6 Sc 4c 17 Fe 4c 2.83 .
6 Sc 4c 18 Fe 4c 2.93 .
6 Sc 4c 19 Fe 4c 1.74 .
6 Sc 4c 20 Fe 4c 4.04 .
6 Sc 4c 21 Si 4e 3.95 .
6 Sc 4c 22 Si 4e 3.95 .
6 Sc 4c 23 Si 4e 3.37 .
6 Sc 4c 24 Si 4e 3.37 .
7 Sc 4c 8 Sc 4c 1.98 .
7 Sc 4c 9 Fe 2b 5.13 .
7 Sc 4c 10 Fe 2b 2.86 .
7 Sc 4c 11 Fe 4d 2.86 .
7 Sc 4c 12 Fe 4d 4.33 .
7 Sc 4c 13 Fe 4d 5.53 .
7 Sc 4c 14 Fe 4d 4.16 .
7 Sc 4c 15 Fe 2a 2.80 .
7 Sc 4c 16 Fe 2a 2.83 .
7 Sc 4c 17 Fe 4c 2.83 .
7 Sc 4c 18 Fe 4c 2.93 .
7 Sc 4c 19 Fe 4c 4.04 .
7 Sc 4c 20 Fe 4c 1.74 .
7 Sc 4c 21 Si 4e 3.95 .
7 Sc 4c 22 Si 4e 3.95 .
7 Sc 4c 23 Si 4e 3.37 .
7 Sc 4c 24 Si 4e 3.37 .
8 Sc 4c 9 Fe 2b 4.36 .
8 Sc 4c 10 Fe 2b 3.90 .
8 Sc 4c 11 Fe 4d 3.90 .
8 Sc 4c 12 Fe 4d 5.10 .
8 Sc 4c 13 Fe 4d 5.59 .
8 Sc 4c 14 Fe 4d 4.16 .
8 Sc 4c 15 Fe 2a 2.97 .
8 Sc 4c 16 Fe 2a 3.31 .
8 Sc 4c 17 Fe 4c 3.31 .
8 Sc 4c 18 Fe 4c 2.73 .
8 Sc 4c 19 Fe 4c 4.11 .
8 Sc 4c 20 Fe 4c 1.72 .
8 Sc 4c 21 Si 4e 2.89 .
8 Sc 4c 22 Si 4e 2.89 .
8 Sc 4c 23 Si 4e 2.87 .
8 Sc 4c 24 Si 4e 2.87 .
9 Fe 2b 10 Fe 2b 5.12 .
9 Fe 2b 11 Fe 4d 5.12 .
9 Fe 2b 12 Fe 4d 4.57 .
9 Fe 2b 13 Fe 4d 2.29 .
9 Fe 2b 14 Fe 4d 2.29 .
9 Fe 2b 15 Fe 2a 4.74 .
9 Fe 2b 16 Fe 2a 4.73 .
9 Fe 2b 17 Fe 4c 4.73 .
9 Fe 2b 18 Fe 4c 5.91 .
9 Fe 2b 19 Fe 4c 4.86 .
9 Fe 2b 20 Fe 4c 4.86 .
9 Fe 2b 21 Si 4e 2.36 .
9 Fe 2b 22 Si 4e 2.36 .
9 Fe 2b 23 Si 4e 2.39 .
9 Fe 2b 24 Si 4e 2.39 .
10 Fe 2b 11 Fe 4d 3.99 .
10 Fe 2b 12 Fe 4d 2.34 .
10 Fe 2b 13 Fe 4d 3.57 .
10 Fe 2b 14 Fe 4d 3.57 .
10 Fe 2b 15 Fe 2a 4.73 .
10 Fe 2b 16 Fe 2a 4.74 .
10 Fe 2b 17 Fe 4c 2.49 .
10 Fe 2b 18 Fe 4c 2.40 .
10 Fe 2b 19 Fe 4c 2.97 .
10 Fe 2b 20 Fe 4c 2.97 .
10 Fe 2b 21 Si 4e 5.89 .
10 Fe 2b 22 Si 4e 4.33 .
10 Fe 2b 23 Si 4e 4.56 .
10 Fe 2b 24 Si 4e 6.09 .
11 Fe 4d 12 Fe 4d 2.34 .
11 Fe 4d 13 Fe 4d 3.57 .
11 Fe 4d 14 Fe 4d 3.57 .
11 Fe 4d 15 Fe 2a 4.73 .
11 Fe 4d 16 Fe 2a 2.49 .
11 Fe 4d 17 Fe 4c 4.74 .
11 Fe 4d 18 Fe 4c 2.40 .
11 Fe 4d 19 Fe 4c 2.97 .
11 Fe 4d 20 Fe 4c 2.97 .
11 Fe 4d 21 Si 4e 4.33 .
11 Fe 4d 22 Si 4e 5.89 .
11 Fe 4d 23 Si 4e 6.09 .
11 Fe 4d 24 Si 4e 4.56 .
12 Fe 4d 13 Fe 4d 2.28 .
12 Fe 4d 14 Fe 4d 2.28 .
12 Fe 4d 15 Fe 2a 5.91 .
12 Fe 4d 16 Fe 2a 2.40 .
12 Fe 4d 17 Fe 4c 2.40 .
12 Fe 4d 18 Fe 4c 4.74 .
12 Fe 4d 19 Fe 4c 4.84 .
12 Fe 4d 20 Fe 4c 4.84 .
12 Fe 4d 21 Si 4e 5.12 .
12 Fe 4d 22 Si 4e 5.12 .
12 Fe 4d 23 Si 4e 4.73 .
12 Fe 4d 24 Si 4e 4.73 .
13 Fe 4d 14 Fe 4d 4.23 .
13 Fe 4d 15 Fe 2a 4.86 .
13 Fe 4d 16 Fe 2a 2.97 .
13 Fe 4d 17 Fe 4c 2.97 .
13 Fe 4d 18 Fe 4c 4.84 .
13 Fe 4d 19 Fe 4c 4.74 .
13 Fe 4d 20 Fe 4c 6.36 .
13 Fe 4d 21 Si 4e 3.58 .
13 Fe 4d 22 Si 4e 3.58 .
13 Fe 4d 23 Si 4e 2.98 .
13 Fe 4d 24 Si 4e 2.98 .
14 Fe 4d 15 Fe 2a 4.86 .
14 Fe 4d 16 Fe 2a 2.97 .
14 Fe 4d 17 Fe 4c 2.97 .
14 Fe 4d 18 Fe 4c 4.84 .
14 Fe 4d 19 Fe 4c 6.36 .
14 Fe 4d 20 Fe 4c 4.74 .
14 Fe 4d 21 Si 4e 3.58 .
14 Fe 4d 22 Si 4e 3.58 .
14 Fe 4d 23 Si 4e 2.98 .
14 Fe 4d 24 Si 4e 2.98 .
15 Fe 2a 16 Fe 2a 5.12 .
15 Fe 2a 17 Fe 4c 5.12 .
15 Fe 2a 18 Fe 4c 4.57 .
15 Fe 2a 19 Fe 4c 2.29 .
15 Fe 2a 20 Fe 4c 2.29 .
15 Fe 2a 21 Si 4e 2.39 .
15 Fe 2a 22 Si 4e 2.39 .
15 Fe 2a 23 Si 4e 2.36 .
15 Fe 2a 24 Si 4e 2.36 .
16 Fe 2a 17 Fe 4c 3.99 .
16 Fe 2a 18 Fe 4c 2.34 .
16 Fe 2a 19 Fe 4c 3.57 .
16 Fe 2a 20 Fe 4c 3.57 .
16 Fe 2a 21 Si 4e 4.56 .
16 Fe 2a 22 Si 4e 6.09 .
16 Fe 2a 23 Si 4e 5.89 .
16 Fe 2a 24 Si 4e 4.33 .
17 Fe 4c 18 Fe 4c 2.34 .
17 Fe 4c 19 Fe 4c 3.57 .
17 Fe 4c 20 Fe 4c 3.57 .
17 Fe 4c 21 Si 4e 6.09 .
17 Fe 4c 22 Si 4e 4.56 .
17 Fe 4c 23 Si 4e 4.33 .
17 Fe 4c 24 Si 4e 5.89 .
18 Fe 4c 19 Fe 4c 2.28 .
18 Fe 4c 20 Fe 4c 2.28 .
18 Fe 4c 21 Si 4e 4.73 .
18 Fe 4c 22 Si 4e 4.73 .
18 Fe 4c 23 Si 4e 5.12 .
18 Fe 4c 24 Si 4e 5.12 .
19 Fe 4c 20 Fe 4c 4.23 .
19 Fe 4c 21 Si 4e 2.98 .
19 Fe 4c 22 Si 4e 2.98 .
19 Fe 4c 23 Si 4e 3.58 .
19 Fe 4c 24 Si 4e 3.58 .
20 Fe 4c 21 Si 4e 2.98 .
20 Fe 4c 22 Si 4e 2.98 .
20 Fe 4c 23 Si 4e 3.58 .
20 Fe 4c 24 Si 4e 3.58 .
21 Si 4e 22 Si 4e 4.01 .
21 Si 4e 23 Si 4e 4.74 .
21 Si 4e 24 Si 4e 2.49 .
22 Si 4e 23 Si 4e 2.49 .
22 Si 4e 24 Si 4e 4.74 .
23 Si 4e 24 Si 4e 4.01 .
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-1219437
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