Material:

Sc(Fe5Si)2

ID:

MMD-2220

Explore database:

Compounds with the same formula: Sc(Fe5Si)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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Sc(Fe5Si)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.7262

b (Å)

8.1905

c (Å)

8.2616

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

319.803

Density (g/cm3)

6.850

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-255.9 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: Sc(Fe5Si)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

40.07 μB/cell

Averaged magnetic moment

1.54 μB/atom

Magnetic polarization, Js = μ0Ms

1.46 T (= 1161.8 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 2a 0.000000 0.000000 0.000000 -0.29 . .
2 Sc 2a 0.500000 0.500000 0.500000 -0.29 . .
3 Fe 8k 0.250000 0.250000 0.250000 1.86 . .
4 Fe 8k 0.750000 0.750000 0.750000 1.86 . .
5 Fe 8k 0.750000 0.750000 0.250000 1.86 . .
6 Fe 8k 0.250000 0.250000 0.750000 1.86 . .
7 Fe 8k 0.250000 0.750000 0.750000 1.86 . .
8 Fe 8k 0.750000 0.250000 0.250000 1.86 . .
9 Fe 8k 0.750000 0.250000 0.750000 1.86 . .
10 Fe 8k 0.250000 0.750000 0.250000 1.86 . .
11 Fe 4i 0.000000 0.000000 0.360171 2.31 . .
12 Fe 4i 0.000000 0.000000 0.639829 2.31 . .
13 Fe 4i 0.500000 0.500000 0.860171 2.31 . .
14 Fe 4i 0.500000 0.500000 0.139829 2.31 . .
15 Fe 4h 0.000000 0.301231 0.500000 2.07 . .
16 Fe 4h 0.000000 0.698769 0.500000 2.07 . .
17 Fe 4h 0.500000 0.801231 0.000000 2.07 . .
18 Fe 4h 0.500000 0.198769 0.000000 2.07 . .
19 Fe 4g 0.000000 0.350162 0.000000 2.34 . .
20 Fe 4g 0.000000 0.649838 0.000000 2.34 . .
21 Fe 4g 0.500000 0.850162 0.500000 2.34 . .
22 Fe 4g 0.500000 0.149838 0.500000 2.34 . .
23 Si 4j 0.000000 0.500000 0.267182 -0.09 . .
24 Si 4j 0.000000 0.500000 0.732818 -0.09 . .
25 Si 4j 0.500000 0.000000 0.767182 -0.09 . .
26 Si 4j 0.500000 0.000000 0.232818 -0.09 . .
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 2a 2 Sc 2a 6.28 .
1 Sc 2a 3 Fe 8k 3.14 .
1 Sc 2a 4 Fe 8k 3.14 .
1 Sc 2a 5 Fe 8k 3.14 .
1 Sc 2a 6 Fe 8k 3.14 .
1 Sc 2a 7 Fe 8k 3.14 .
1 Sc 2a 8 Fe 8k 3.14 .
1 Sc 2a 9 Fe 8k 3.14 .
1 Sc 2a 10 Fe 8k 3.14 .
1 Sc 2a 11 Fe 4i 2.98 .
1 Sc 2a 12 Fe 4i 2.98 .
1 Sc 2a 13 Fe 4i 4.87 .
1 Sc 2a 14 Fe 4i 4.87 .
1 Sc 2a 15 Fe 4h 4.81 .
1 Sc 2a 16 Fe 4h 4.81 .
1 Sc 2a 17 Fe 4h 2.87 .
1 Sc 2a 18 Fe 4h 2.87 .
1 Sc 2a 19 Fe 4g 2.87 .
1 Sc 2a 20 Fe 4g 2.87 .
1 Sc 2a 21 Fe 4g 4.91 .
1 Sc 2a 22 Fe 4g 4.91 .
1 Sc 2a 23 Si 4j 4.65 .
1 Sc 2a 24 Si 4j 4.65 .
1 Sc 2a 25 Si 4j 3.05 .
1 Sc 2a 26 Si 4j 3.05 .
2 Sc 2a 3 Fe 8k 3.14 .
2 Sc 2a 4 Fe 8k 3.14 .
2 Sc 2a 5 Fe 8k 3.14 .
2 Sc 2a 6 Fe 8k 3.14 .
2 Sc 2a 7 Fe 8k 3.14 .
2 Sc 2a 8 Fe 8k 3.14 .
2 Sc 2a 9 Fe 8k 3.14 .
2 Sc 2a 10 Fe 8k 3.14 .
2 Sc 2a 11 Fe 4i 4.87 .
2 Sc 2a 12 Fe 4i 4.87 .
2 Sc 2a 13 Fe 4i 2.98 .
2 Sc 2a 14 Fe 4i 2.98 .
2 Sc 2a 15 Fe 4h 2.87 .
2 Sc 2a 16 Fe 4h 2.87 .
2 Sc 2a 17 Fe 4h 4.81 .
2 Sc 2a 18 Fe 4h 4.81 .
2 Sc 2a 19 Fe 4g 4.91 .
2 Sc 2a 20 Fe 4g 4.91 .
2 Sc 2a 21 Fe 4g 2.87 .
2 Sc 2a 22 Fe 4g 2.87 .
2 Sc 2a 23 Si 4j 3.05 .
2 Sc 2a 24 Si 4j 3.05 .
2 Sc 2a 25 Si 4j 4.65 .
2 Sc 2a 26 Si 4j 4.65 .
3 Fe 8k 4 Fe 8k 6.28 .
3 Fe 8k 5 Fe 8k 4.73 .
3 Fe 8k 6 Fe 8k 4.13 .
3 Fe 8k 7 Fe 8k 5.82 .
3 Fe 8k 8 Fe 8k 2.36 .
3 Fe 8k 9 Fe 8k 4.76 .
3 Fe 8k 10 Fe 8k 4.10 .
3 Fe 8k 11 Fe 4i 2.53 .
3 Fe 8k 12 Fe 4i 4.00 .
3 Fe 8k 13 Fe 4i 4.00 .
3 Fe 8k 14 Fe 4i 2.53 .
3 Fe 8k 15 Fe 4h 2.42 .
3 Fe 8k 16 Fe 4h 4.38 .
3 Fe 8k 17 Fe 4h 4.38 .
3 Fe 8k 18 Fe 4h 2.42 .
3 Fe 8k 19 Fe 4g 2.52 .
3 Fe 8k 20 Fe 4g 4.05 .
3 Fe 8k 21 Fe 4g 4.05 .
3 Fe 8k 22 Fe 4g 2.52 .
3 Fe 8k 23 Si 4j 2.37 .
3 Fe 8k 24 Si 4j 4.64 .
3 Fe 8k 25 Si 4j 4.64 .
3 Fe 8k 26 Si 4j 2.37 .
4 Fe 8k 5 Fe 8k 4.13 .
4 Fe 8k 6 Fe 8k 4.73 .
4 Fe 8k 7 Fe 8k 2.36 .
4 Fe 8k 8 Fe 8k 5.82 .
4 Fe 8k 9 Fe 8k 4.10 .
4 Fe 8k 10 Fe 8k 4.76 .
4 Fe 8k 11 Fe 4i 4.00 .
4 Fe 8k 12 Fe 4i 2.53 .
4 Fe 8k 13 Fe 4i 2.53 .
4 Fe 8k 14 Fe 4i 4.00 .
4 Fe 8k 15 Fe 4h 4.38 .
4 Fe 8k 16 Fe 4h 2.42 .
4 Fe 8k 17 Fe 4h 2.42 .
4 Fe 8k 18 Fe 4h 4.38 .
4 Fe 8k 19 Fe 4g 4.05 .
4 Fe 8k 20 Fe 4g 2.52 .
4 Fe 8k 21 Fe 4g 2.52 .
4 Fe 8k 22 Fe 4g 4.05 .
4 Fe 8k 23 Si 4j 4.64 .
4 Fe 8k 24 Si 4j 2.37 .
4 Fe 8k 25 Si 4j 2.37 .
4 Fe 8k 26 Si 4j 4.64 .
5 Fe 8k 6 Fe 8k 6.28 .
5 Fe 8k 7 Fe 8k 4.76 .
5 Fe 8k 8 Fe 8k 4.10 .
5 Fe 8k 9 Fe 8k 5.82 .
5 Fe 8k 10 Fe 8k 2.36 .
5 Fe 8k 11 Fe 4i 2.53 .
5 Fe 8k 12 Fe 4i 4.00 .
5 Fe 8k 13 Fe 4i 4.00 .
5 Fe 8k 14 Fe 4i 2.53 .
5 Fe 8k 15 Fe 4h 4.38 .
5 Fe 8k 16 Fe 4h 2.42 .
5 Fe 8k 17 Fe 4h 2.42 .
5 Fe 8k 18 Fe 4h 4.38 .
5 Fe 8k 19 Fe 4g 4.05 .
5 Fe 8k 20 Fe 4g 2.52 .
5 Fe 8k 21 Fe 4g 2.52 .
5 Fe 8k 22 Fe 4g 4.05 .
5 Fe 8k 23 Si 4j 2.37 .
5 Fe 8k 24 Si 4j 4.64 .
5 Fe 8k 25 Si 4j 4.64 .
5 Fe 8k 26 Si 4j 2.37 .
6 Fe 8k 7 Fe 8k 4.10 .
6 Fe 8k 8 Fe 8k 4.76 .
6 Fe 8k 9 Fe 8k 2.36 .
6 Fe 8k 10 Fe 8k 5.82 .
6 Fe 8k 11 Fe 4i 4.00 .
6 Fe 8k 12 Fe 4i 2.53 .
6 Fe 8k 13 Fe 4i 2.53 .
6 Fe 8k 14 Fe 4i 4.00 .
6 Fe 8k 15 Fe 4h 2.42 .
6 Fe 8k 16 Fe 4h 4.38 .
6 Fe 8k 17 Fe 4h 4.38 .
6 Fe 8k 18 Fe 4h 2.42 .
6 Fe 8k 19 Fe 4g 2.52 .
6 Fe 8k 20 Fe 4g 4.05 .
6 Fe 8k 21 Fe 4g 4.05 .
6 Fe 8k 22 Fe 4g 2.52 .
6 Fe 8k 23 Si 4j 4.64 .
6 Fe 8k 24 Si 4j 2.37 .
6 Fe 8k 25 Si 4j 2.37 .
6 Fe 8k 26 Si 4j 4.64 .
7 Fe 8k 8 Fe 8k 6.28 .
7 Fe 8k 9 Fe 8k 4.73 .
7 Fe 8k 10 Fe 8k 4.13 .
7 Fe 8k 11 Fe 4i 4.00 .
7 Fe 8k 12 Fe 4i 2.53 .
7 Fe 8k 13 Fe 4i 2.53 .
7 Fe 8k 14 Fe 4i 4.00 .
7 Fe 8k 15 Fe 4h 4.38 .
7 Fe 8k 16 Fe 4h 2.42 .
7 Fe 8k 17 Fe 4h 2.42 .
7 Fe 8k 18 Fe 4h 4.38 .
7 Fe 8k 19 Fe 4g 4.05 .
7 Fe 8k 20 Fe 4g 2.52 .
7 Fe 8k 21 Fe 4g 2.52 .
7 Fe 8k 22 Fe 4g 4.05 .
7 Fe 8k 23 Si 4j 4.64 .
7 Fe 8k 24 Si 4j 2.37 .
7 Fe 8k 25 Si 4j 2.37 .
7 Fe 8k 26 Si 4j 4.64 .
8 Fe 8k 9 Fe 8k 4.13 .
8 Fe 8k 10 Fe 8k 4.73 .
8 Fe 8k 11 Fe 4i 2.53 .
8 Fe 8k 12 Fe 4i 4.00 .
8 Fe 8k 13 Fe 4i 4.00 .
8 Fe 8k 14 Fe 4i 2.53 .
8 Fe 8k 15 Fe 4h 2.42 .
8 Fe 8k 16 Fe 4h 4.38 .
8 Fe 8k 17 Fe 4h 4.38 .
8 Fe 8k 18 Fe 4h 2.42 .
8 Fe 8k 19 Fe 4g 2.52 .
8 Fe 8k 20 Fe 4g 4.05 .
8 Fe 8k 21 Fe 4g 4.05 .
8 Fe 8k 22 Fe 4g 2.52 .
8 Fe 8k 23 Si 4j 2.37 .
8 Fe 8k 24 Si 4j 4.64 .
8 Fe 8k 25 Si 4j 4.64 .
8 Fe 8k 26 Si 4j 2.37 .
9 Fe 8k 10 Fe 8k 6.28 .
9 Fe 8k 11 Fe 4i 4.00 .
9 Fe 8k 12 Fe 4i 2.53 .
9 Fe 8k 13 Fe 4i 2.53 .
9 Fe 8k 14 Fe 4i 4.00 .
9 Fe 8k 15 Fe 4h 2.42 .
9 Fe 8k 16 Fe 4h 4.38 .
9 Fe 8k 17 Fe 4h 4.38 .
9 Fe 8k 18 Fe 4h 2.42 .
9 Fe 8k 19 Fe 4g 2.52 .
9 Fe 8k 20 Fe 4g 4.05 .
9 Fe 8k 21 Fe 4g 4.05 .
9 Fe 8k 22 Fe 4g 2.52 .
9 Fe 8k 23 Si 4j 4.64 .
9 Fe 8k 24 Si 4j 2.37 .
9 Fe 8k 25 Si 4j 2.37 .
9 Fe 8k 26 Si 4j 4.64 .
10 Fe 8k 11 Fe 4i 2.53 .
10 Fe 8k 12 Fe 4i 4.00 .
10 Fe 8k 13 Fe 4i 4.00 .
10 Fe 8k 14 Fe 4i 2.53 .
10 Fe 8k 15 Fe 4h 4.38 .
10 Fe 8k 16 Fe 4h 2.42 .
10 Fe 8k 17 Fe 4h 2.42 .
10 Fe 8k 18 Fe 4h 4.38 .
10 Fe 8k 19 Fe 4g 4.05 .
10 Fe 8k 20 Fe 4g 2.52 .
10 Fe 8k 21 Fe 4g 2.52 .
10 Fe 8k 22 Fe 4g 4.05 .
10 Fe 8k 23 Si 4j 2.37 .
10 Fe 8k 24 Si 4j 4.64 .
10 Fe 8k 25 Si 4j 4.64 .
10 Fe 8k 26 Si 4j 2.37 .
11 Fe 4i 12 Fe 4i 2.31 .
11 Fe 4i 13 Fe 4i 6.28 .
11 Fe 4i 14 Fe 4i 5.07 .
11 Fe 4i 15 Fe 4h 2.72 .
11 Fe 4i 16 Fe 4h 2.72 .
11 Fe 4i 17 Fe 4h 4.13 .
11 Fe 4i 18 Fe 4h 4.13 .
11 Fe 4i 19 Fe 4g 4.13 .
11 Fe 4i 20 Fe 4g 4.13 .
11 Fe 4i 21 Fe 4g 2.90 .
11 Fe 4i 22 Fe 4g 2.90 .
11 Fe 4i 23 Si 4j 4.17 .
11 Fe 4i 24 Si 4j 5.12 .
11 Fe 4i 25 Si 4j 4.11 .
11 Fe 4i 26 Si 4j 2.59 .
12 Fe 4i 13 Fe 4i 5.07 .
12 Fe 4i 14 Fe 4i 6.28 .
12 Fe 4i 15 Fe 4h 2.72 .
12 Fe 4i 16 Fe 4h 2.72 .
12 Fe 4i 17 Fe 4h 4.13 .
12 Fe 4i 18 Fe 4h 4.13 .
12 Fe 4i 19 Fe 4g 4.13 .
12 Fe 4i 20 Fe 4g 4.13 .
12 Fe 4i 21 Fe 4g 2.90 .
12 Fe 4i 22 Fe 4g 2.90 .
12 Fe 4i 23 Si 4j 5.12 .
12 Fe 4i 24 Si 4j 4.17 .
12 Fe 4i 25 Si 4j 2.59 .
12 Fe 4i 26 Si 4j 4.11 .
13 Fe 4i 14 Fe 4i 2.31 .
13 Fe 4i 15 Fe 4h 4.13 .
13 Fe 4i 16 Fe 4h 4.13 .
13 Fe 4i 17 Fe 4h 2.72 .
13 Fe 4i 18 Fe 4h 2.72 .
13 Fe 4i 19 Fe 4g 2.90 .
13 Fe 4i 20 Fe 4g 2.90 .
13 Fe 4i 21 Fe 4g 4.13 .
13 Fe 4i 22 Fe 4g 4.13 .
13 Fe 4i 23 Si 4j 4.11 .
13 Fe 4i 24 Si 4j 2.59 .
13 Fe 4i 25 Si 4j 4.17 .
13 Fe 4i 26 Si 4j 5.12 .
14 Fe 4i 15 Fe 4h 4.13 .
14 Fe 4i 16 Fe 4h 4.13 .
14 Fe 4i 17 Fe 4h 2.72 .
14 Fe 4i 18 Fe 4h 2.72 .
14 Fe 4i 19 Fe 4g 2.90 .
14 Fe 4i 20 Fe 4g 2.90 .
14 Fe 4i 21 Fe 4g 4.13 .
14 Fe 4i 22 Fe 4g 4.13 .
14 Fe 4i 23 Si 4j 2.59 .
14 Fe 4i 24 Si 4j 4.11 .
14 Fe 4i 25 Si 4j 5.12 .
14 Fe 4i 26 Si 4j 4.17 .
15 Fe 4h 16 Fe 4h 3.26 .
15 Fe 4h 17 Fe 4h 6.28 .
15 Fe 4h 18 Fe 4h 4.83 .
15 Fe 4h 19 Fe 4g 4.15 .
15 Fe 4h 20 Fe 4g 5.02 .
15 Fe 4h 21 Fe 4g 4.39 .
15 Fe 4h 22 Fe 4g 2.67 .
15 Fe 4h 23 Si 4j 2.52 .
15 Fe 4h 24 Si 4j 2.52 .
15 Fe 4h 25 Si 4j 4.07 .
15 Fe 4h 26 Si 4j 4.07 .
16 Fe 4h 17 Fe 4h 4.83 .
16 Fe 4h 18 Fe 4h 6.28 .
16 Fe 4h 19 Fe 4g 5.02 .
16 Fe 4h 20 Fe 4g 4.15 .
16 Fe 4h 21 Fe 4g 2.67 .
16 Fe 4h 22 Fe 4g 4.39 .
16 Fe 4h 23 Si 4j 2.52 .
16 Fe 4h 24 Si 4j 2.52 .
16 Fe 4h 25 Si 4j 4.07 .
16 Fe 4h 26 Si 4j 4.07 .
17 Fe 4h 18 Fe 4h 3.26 .
17 Fe 4h 19 Fe 4g 4.39 .
17 Fe 4h 20 Fe 4g 2.67 .
17 Fe 4h 21 Fe 4g 4.15 .
17 Fe 4h 22 Fe 4g 5.02 .
17 Fe 4h 23 Si 4j 4.07 .
17 Fe 4h 24 Si 4j 4.07 .
17 Fe 4h 25 Si 4j 2.52 .
17 Fe 4h 26 Si 4j 2.52 .
18 Fe 4h 19 Fe 4g 2.67 .
18 Fe 4h 20 Fe 4g 4.39 .
18 Fe 4h 21 Fe 4g 5.02 .
18 Fe 4h 22 Fe 4g 4.15 .
18 Fe 4h 23 Si 4j 4.07 .
18 Fe 4h 24 Si 4j 4.07 .
18 Fe 4h 25 Si 4j 2.52 .
18 Fe 4h 26 Si 4j 2.52 .
19 Fe 4g 20 Fe 4g 2.45 .
19 Fe 4g 21 Fe 4g 6.28 .
19 Fe 4g 22 Fe 4g 5.03 .
19 Fe 4g 23 Si 4j 2.53 .
19 Fe 4g 24 Si 4j 2.53 .
19 Fe 4g 25 Si 4j 4.18 .
19 Fe 4g 26 Si 4j 4.18 .
20 Fe 4g 21 Fe 4g 5.03 .
20 Fe 4g 22 Fe 4g 6.28 .
20 Fe 4g 23 Si 4j 2.53 .
20 Fe 4g 24 Si 4j 2.53 .
20 Fe 4g 25 Si 4j 4.18 .
20 Fe 4g 26 Si 4j 4.18 .
21 Fe 4g 22 Fe 4g 2.45 .
21 Fe 4g 23 Si 4j 4.18 .
21 Fe 4g 24 Si 4j 4.18 .
21 Fe 4g 25 Si 4j 2.53 .
21 Fe 4g 26 Si 4j 2.53 .
22 Fe 4g 23 Si 4j 4.18 .
22 Fe 4g 24 Si 4j 4.18 .
22 Fe 4g 25 Si 4j 2.53 .
22 Fe 4g 26 Si 4j 2.53 .
23 Si 4j 24 Si 4j 3.85 .
23 Si 4j 25 Si 4j 6.28 .
23 Si 4j 26 Si 4j 4.74 .
24 Si 4j 25 Si 4j 4.74 .
24 Si 4j 26 Si 4j 6.28 .
25 Si 4j 26 Si 4j 3.85 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1219497
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: