Material:

Sc3Fe2Si3

ID:

MMD-2380

Explore database:

Compounds with the same formula: Sc3Fe2Si3 (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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Sc3Fe2Si3

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.9472

b (Å)

9.9278

c (Å)

12.8957

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

505.341

Density (g/cm3)

4.348

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-755.7 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: Sc3Fe2Si3

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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 0.361124 0.750000 -0.00 . .
2 Sc 4c 0.000000 0.080511 0.612690 0.00 . .
3 Sc 4c 0.000000 0.080511 0.887310 0.00 . .
4 Sc 4c 0.500000 0.419489 0.112690 0.00 . .
5 Sc 8f 0.500000 0.138876 0.250000 0.00 . .
6 Sc 8f 0.500000 0.419489 0.387310 0.00 . .
7 Sc 8f 0.500000 0.861124 0.750000 0.00 . .
8 Sc 8f 0.500000 0.580511 0.612690 0.00 . .
9 Sc 8f 0.500000 0.580511 0.887310 0.00 . .
10 Sc 8f 0.000000 0.919489 0.112690 0.00 . .
11 Sc 8f 0.000000 0.638876 0.250000 -0.00 . .
12 Sc 8f 0.000000 0.919489 0.387310 0.00 . .
13 Fe 8f 0.000000 0.214303 0.082142 0.00 . .
14 Fe 8f 0.500000 0.285697 0.582142 0.00 . .
15 Fe 8f 0.000000 0.214303 0.417858 -0.00 . .
16 Fe 8f 0.500000 0.285697 0.917858 0.00 . .
17 Fe 8f 0.500000 0.714303 0.082142 0.00 . .
18 Fe 8f 0.000000 0.785697 0.582142 -0.00 . .
19 Fe 8f 0.500000 0.714303 0.417858 0.00 . .
20 Fe 8f 0.000000 0.785697 0.917858 0.00 . .
21 Si 4c 0.000000 0.328582 0.250000 -0.00 . .
22 Si 4c 0.500000 0.116869 0.459401 -0.00 . .
23 Si 4c 0.500000 0.116869 0.040599 -0.00 . .
24 Si 4c 0.000000 0.383131 0.540599 -0.00 . .
25 Si 8f 0.500000 0.171418 0.750000 -0.00 . .
26 Si 8f 0.000000 0.383131 0.959401 -0.00 . .
27 Si 8f 0.500000 0.828582 0.250000 -0.00 . .
28 Si 8f 0.000000 0.616869 0.459401 -0.00 . .
29 Si 8f 0.000000 0.616869 0.040599 -0.00 . .
30 Si 8f 0.500000 0.883131 0.540599 -0.00 . .
31 Si 8f 0.000000 0.671418 0.750000 -0.00 . .
32 Si 8f 0.500000 0.883131 0.959401 -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 4c 2 Sc 4c 3.30 .
1 Sc 4c 3 Sc 4c 3.30 .
1 Sc 4c 4 Sc 4c 5.11 .
1 Sc 4c 5 Sc 8f 7.09 .
1 Sc 4c 6 Sc 8f 5.11 .
1 Sc 4c 7 Sc 8f 5.34 .
1 Sc 4c 8 Sc 8f 3.43 .
1 Sc 4c 9 Sc 8f 3.43 .
1 Sc 4c 10 Sc 8f 6.41 .
1 Sc 4c 11 Sc 8f 7.01 .
1 Sc 4c 12 Sc 8f 6.41 .
1 Sc 4c 13 Fe 8f 4.52 .
1 Sc 4c 14 Fe 8f 3.02 .
1 Sc 4c 15 Fe 8f 4.52 .
1 Sc 4c 16 Fe 8f 3.02 .
1 Sc 4c 17 Fe 8f 5.88 .
1 Sc 4c 18 Fe 8f 4.74 .
1 Sc 4c 19 Fe 8f 5.88 .
1 Sc 4c 20 Fe 8f 4.74 .
1 Sc 4c 21 Si 4c 6.46 .
1 Sc 4c 22 Si 4c 4.88 .
1 Sc 4c 23 Si 4c 4.88 .
1 Sc 4c 24 Si 4c 2.71 .
1 Sc 4c 25 Si 8f 2.73 .
1 Sc 4c 26 Si 8f 2.71 .
1 Sc 4c 27 Si 8f 8.19 .
1 Sc 4c 28 Si 8f 4.53 .
1 Sc 4c 29 Si 8f 4.53 .
1 Sc 4c 30 Si 8f 5.81 .
1 Sc 4c 31 Si 8f 3.08 .
1 Sc 4c 32 Si 8f 5.81 .
2 Sc 4c 3 Sc 4c 3.54 .
2 Sc 4c 4 Sc 4c 7.54 .
2 Sc 4c 5 Sc 8f 5.11 .
2 Sc 4c 6 Sc 8f 4.86 .
2 Sc 4c 7 Sc 8f 3.43 .
2 Sc 4c 8 Sc 8f 5.34 .
2 Sc 4c 9 Sc 8f 6.41 .
2 Sc 4c 10 Sc 8f 6.64 .
2 Sc 4c 11 Sc 8f 6.41 .
2 Sc 4c 12 Sc 8f 3.32 .
2 Sc 4c 13 Fe 8f 6.20 .
2 Sc 4c 14 Fe 8f 2.86 .
2 Sc 4c 15 Fe 8f 2.84 .
2 Sc 4c 16 Fe 8f 4.85 .
2 Sc 4c 17 Fe 8f 7.33 .
2 Sc 4c 18 Fe 8f 2.95 .
2 Sc 4c 19 Fe 8f 4.84 .
2 Sc 4c 20 Fe 8f 4.90 .
2 Sc 4c 21 Si 4c 5.29 .
2 Sc 4c 22 Si 4c 2.82 .
2 Sc 4c 23 Si 4c 5.87 .
2 Sc 4c 24 Si 4c 3.14 .
2 Sc 4c 25 Si 8f 2.80 .
2 Sc 4c 26 Si 8f 5.39 .
2 Sc 4c 27 Si 8f 5.66 .
2 Sc 4c 28 Si 8f 5.01 .
2 Sc 4c 29 Si 8f 7.19 .
2 Sc 4c 30 Si 8f 2.93 .
2 Sc 4c 31 Si 8f 4.43 .
2 Sc 4c 32 Si 8f 5.27 .
3 Sc 4c 4 Sc 4c 4.86 .
3 Sc 4c 5 Sc 8f 5.11 .
3 Sc 4c 6 Sc 8f 7.54 .
3 Sc 4c 7 Sc 8f 3.43 .
3 Sc 4c 8 Sc 8f 6.41 .
3 Sc 4c 9 Sc 8f 5.34 .
3 Sc 4c 10 Sc 8f 3.32 .
3 Sc 4c 11 Sc 8f 6.41 .
3 Sc 4c 12 Sc 8f 6.64 .
3 Sc 4c 13 Fe 8f 2.84 .
3 Sc 4c 14 Fe 8f 4.85 .
3 Sc 4c 15 Fe 8f 6.20 .
3 Sc 4c 16 Fe 8f 2.86 .
3 Sc 4c 17 Fe 8f 4.84 .
3 Sc 4c 18 Fe 8f 4.90 .
3 Sc 4c 19 Fe 8f 7.33 .
3 Sc 4c 20 Fe 8f 2.95 .
3 Sc 4c 21 Si 4c 5.29 .
3 Sc 4c 22 Si 4c 5.87 .
3 Sc 4c 23 Si 4c 2.82 .
3 Sc 4c 24 Si 4c 5.39 .
3 Sc 4c 25 Si 8f 2.80 .
3 Sc 4c 26 Si 8f 3.14 .
3 Sc 4c 27 Si 8f 5.66 .
3 Sc 4c 28 Si 8f 7.19 .
3 Sc 4c 29 Si 8f 5.01 .
3 Sc 4c 30 Si 8f 5.27 .
3 Sc 4c 31 Si 8f 4.43 .
3 Sc 4c 32 Si 8f 2.93 .
4 Sc 4c 5 Sc 8f 3.30 .
4 Sc 4c 6 Sc 8f 3.54 .
4 Sc 4c 7 Sc 8f 6.41 .
4 Sc 4c 8 Sc 8f 6.64 .
4 Sc 4c 9 Sc 8f 3.32 .
4 Sc 4c 10 Sc 8f 5.34 .
4 Sc 4c 11 Sc 8f 3.43 .
4 Sc 4c 12 Sc 8f 6.41 .
4 Sc 4c 13 Fe 8f 2.86 .
4 Sc 4c 14 Fe 8f 6.20 .
4 Sc 4c 15 Fe 8f 4.85 .
4 Sc 4c 16 Fe 8f 2.84 .
4 Sc 4c 17 Fe 8f 2.95 .
4 Sc 4c 18 Fe 8f 7.33 .
4 Sc 4c 19 Fe 8f 4.90 .
4 Sc 4c 20 Fe 8f 4.84 .
4 Sc 4c 21 Si 4c 2.80 .
4 Sc 4c 22 Si 4c 5.39 .
4 Sc 4c 23 Si 4c 3.14 .
4 Sc 4c 24 Si 4c 5.87 .
4 Sc 4c 25 Si 8f 5.29 .
4 Sc 4c 26 Si 8f 2.82 .
4 Sc 4c 27 Si 8f 4.43 .
4 Sc 4c 28 Si 8f 5.27 .
4 Sc 4c 29 Si 8f 2.93 .
4 Sc 4c 30 Si 8f 7.19 .
4 Sc 4c 31 Si 8f 5.66 .
4 Sc 4c 32 Si 8f 5.01 .
5 Sc 8f 6 Sc 8f 3.30 .
5 Sc 8f 7 Sc 8f 7.01 .
5 Sc 8f 8 Sc 8f 6.41 .
5 Sc 8f 9 Sc 8f 6.41 .
5 Sc 8f 10 Sc 8f 3.43 .
5 Sc 8f 11 Sc 8f 5.34 .
5 Sc 8f 12 Sc 8f 3.43 .
5 Sc 8f 13 Fe 8f 3.02 .
5 Sc 8f 14 Fe 8f 4.52 .
5 Sc 8f 15 Fe 8f 3.02 .
5 Sc 8f 16 Fe 8f 4.52 .
5 Sc 8f 17 Fe 8f 4.74 .
5 Sc 8f 18 Fe 8f 5.88 .
5 Sc 8f 19 Fe 8f 4.74 .
5 Sc 8f 20 Fe 8f 5.88 .
5 Sc 8f 21 Si 4c 2.73 .
5 Sc 8f 22 Si 4c 2.71 .
5 Sc 8f 23 Si 4c 2.71 .
5 Sc 8f 24 Si 4c 4.88 .
5 Sc 8f 25 Si 8f 6.46 .
5 Sc 8f 26 Si 8f 4.88 .
5 Sc 8f 27 Si 8f 3.08 .
5 Sc 8f 28 Si 8f 5.81 .
5 Sc 8f 29 Si 8f 5.81 .
5 Sc 8f 30 Si 8f 4.53 .
5 Sc 8f 31 Si 8f 8.19 .
5 Sc 8f 32 Si 8f 4.53 .
6 Sc 8f 7 Sc 8f 6.41 .
6 Sc 8f 8 Sc 8f 3.32 .
6 Sc 8f 9 Sc 8f 6.64 .
6 Sc 8f 10 Sc 8f 6.41 .
6 Sc 8f 11 Sc 8f 3.43 .
6 Sc 8f 12 Sc 8f 5.34 .
6 Sc 8f 13 Fe 8f 4.85 .
6 Sc 8f 14 Fe 8f 2.84 .
6 Sc 8f 15 Fe 8f 2.86 .
6 Sc 8f 16 Fe 8f 6.20 .
6 Sc 8f 17 Fe 8f 4.90 .
6 Sc 8f 18 Fe 8f 4.84 .
6 Sc 8f 19 Fe 8f 2.95 .
6 Sc 8f 20 Fe 8f 7.33 .
6 Sc 8f 21 Si 4c 2.80 .
6 Sc 8f 22 Si 4c 3.14 .
6 Sc 8f 23 Si 4c 5.39 .
6 Sc 8f 24 Si 4c 2.82 .
6 Sc 8f 25 Si 8f 5.29 .
6 Sc 8f 26 Si 8f 5.87 .
6 Sc 8f 27 Si 8f 4.43 .
6 Sc 8f 28 Si 8f 2.93 .
6 Sc 8f 29 Si 8f 5.27 .
6 Sc 8f 30 Si 8f 5.01 .
6 Sc 8f 31 Si 8f 5.66 .
6 Sc 8f 32 Si 8f 7.19 .
7 Sc 8f 8 Sc 8f 3.30 .
7 Sc 8f 9 Sc 8f 3.30 .
7 Sc 8f 10 Sc 8f 5.11 .
7 Sc 8f 11 Sc 8f 7.09 .
7 Sc 8f 12 Sc 8f 5.11 .
7 Sc 8f 13 Fe 8f 5.88 .
7 Sc 8f 14 Fe 8f 4.74 .
7 Sc 8f 15 Fe 8f 5.88 .
7 Sc 8f 16 Fe 8f 4.74 .
7 Sc 8f 17 Fe 8f 4.52 .
7 Sc 8f 18 Fe 8f 3.02 .
7 Sc 8f 19 Fe 8f 4.52 .
7 Sc 8f 20 Fe 8f 3.02 .
7 Sc 8f 21 Si 4c 8.19 .
7 Sc 8f 22 Si 4c 4.53 .
7 Sc 8f 23 Si 4c 4.53 .
7 Sc 8f 24 Si 4c 5.81 .
7 Sc 8f 25 Si 8f 3.08 .
7 Sc 8f 26 Si 8f 5.81 .
7 Sc 8f 27 Si 8f 6.46 .
7 Sc 8f 28 Si 8f 4.88 .
7 Sc 8f 29 Si 8f 4.88 .
7 Sc 8f 30 Si 8f 2.71 .
7 Sc 8f 31 Si 8f 2.73 .
7 Sc 8f 32 Si 8f 2.71 .
8 Sc 8f 9 Sc 8f 3.54 .
8 Sc 8f 10 Sc 8f 7.54 .
8 Sc 8f 11 Sc 8f 5.11 .
8 Sc 8f 12 Sc 8f 4.86 .
8 Sc 8f 13 Fe 8f 7.33 .
8 Sc 8f 14 Fe 8f 2.95 .
8 Sc 8f 15 Fe 8f 4.84 .
8 Sc 8f 16 Fe 8f 4.90 .
8 Sc 8f 17 Fe 8f 6.20 .
8 Sc 8f 18 Fe 8f 2.86 .
8 Sc 8f 19 Fe 8f 2.84 .
8 Sc 8f 20 Fe 8f 4.85 .
8 Sc 8f 21 Si 4c 5.66 .
8 Sc 8f 22 Si 4c 5.01 .
8 Sc 8f 23 Si 4c 7.19 .
8 Sc 8f 24 Si 4c 2.93 .
8 Sc 8f 25 Si 8f 4.43 .
8 Sc 8f 26 Si 8f 5.27 .
8 Sc 8f 27 Si 8f 5.29 .
8 Sc 8f 28 Si 8f 2.82 .
8 Sc 8f 29 Si 8f 5.87 .
8 Sc 8f 30 Si 8f 3.14 .
8 Sc 8f 31 Si 8f 2.80 .
8 Sc 8f 32 Si 8f 5.39 .
9 Sc 8f 10 Sc 8f 4.86 .
9 Sc 8f 11 Sc 8f 5.11 .
9 Sc 8f 12 Sc 8f 7.54 .
9 Sc 8f 13 Fe 8f 4.84 .
9 Sc 8f 14 Fe 8f 4.90 .
9 Sc 8f 15 Fe 8f 7.33 .
9 Sc 8f 16 Fe 8f 2.95 .
9 Sc 8f 17 Fe 8f 2.84 .
9 Sc 8f 18 Fe 8f 4.85 .
9 Sc 8f 19 Fe 8f 6.20 .
9 Sc 8f 20 Fe 8f 2.86 .
9 Sc 8f 21 Si 4c 5.66 .
9 Sc 8f 22 Si 4c 7.19 .
9 Sc 8f 23 Si 4c 5.01 .
9 Sc 8f 24 Si 4c 5.27 .
9 Sc 8f 25 Si 8f 4.43 .
9 Sc 8f 26 Si 8f 2.93 .
9 Sc 8f 27 Si 8f 5.29 .
9 Sc 8f 28 Si 8f 5.87 .
9 Sc 8f 29 Si 8f 2.82 .
9 Sc 8f 30 Si 8f 5.39 .
9 Sc 8f 31 Si 8f 2.80 .
9 Sc 8f 32 Si 8f 3.14 .
10 Sc 8f 11 Sc 8f 3.30 .
10 Sc 8f 12 Sc 8f 3.54 .
10 Sc 8f 13 Fe 8f 2.95 .
10 Sc 8f 14 Fe 8f 7.33 .
10 Sc 8f 15 Fe 8f 4.90 .
10 Sc 8f 16 Fe 8f 4.84 .
10 Sc 8f 17 Fe 8f 2.86 .
10 Sc 8f 18 Fe 8f 6.20 .
10 Sc 8f 19 Fe 8f 4.85 .
10 Sc 8f 20 Fe 8f 2.84 .
10 Sc 8f 21 Si 4c 4.43 .
10 Sc 8f 22 Si 4c 5.27 .
10 Sc 8f 23 Si 4c 2.93 .
10 Sc 8f 24 Si 4c 7.19 .
10 Sc 8f 25 Si 8f 5.66 .
10 Sc 8f 26 Si 8f 5.01 .
10 Sc 8f 27 Si 8f 2.80 .
10 Sc 8f 28 Si 8f 5.39 .
10 Sc 8f 29 Si 8f 3.14 .
10 Sc 8f 30 Si 8f 5.87 .
10 Sc 8f 31 Si 8f 5.29 .
10 Sc 8f 32 Si 8f 2.82 .
11 Sc 8f 12 Sc 8f 3.30 .
11 Sc 8f 13 Fe 8f 4.74 .
11 Sc 8f 14 Fe 8f 5.88 .
11 Sc 8f 15 Fe 8f 4.74 .
11 Sc 8f 16 Fe 8f 5.88 .
11 Sc 8f 17 Fe 8f 3.02 .
11 Sc 8f 18 Fe 8f 4.52 .
11 Sc 8f 19 Fe 8f 3.02 .
11 Sc 8f 20 Fe 8f 4.52 .
11 Sc 8f 21 Si 4c 3.08 .
11 Sc 8f 22 Si 4c 5.81 .
11 Sc 8f 23 Si 4c 5.81 .
11 Sc 8f 24 Si 4c 4.53 .
11 Sc 8f 25 Si 8f 8.19 .
11 Sc 8f 26 Si 8f 4.53 .
11 Sc 8f 27 Si 8f 2.73 .
11 Sc 8f 28 Si 8f 2.71 .
11 Sc 8f 29 Si 8f 2.71 .
11 Sc 8f 30 Si 8f 4.88 .
11 Sc 8f 31 Si 8f 6.46 .
11 Sc 8f 32 Si 8f 4.88 .
12 Sc 8f 13 Fe 8f 4.90 .
12 Sc 8f 14 Fe 8f 4.84 .
12 Sc 8f 15 Fe 8f 2.95 .
12 Sc 8f 16 Fe 8f 7.33 .
12 Sc 8f 17 Fe 8f 4.85 .
12 Sc 8f 18 Fe 8f 2.84 .
12 Sc 8f 19 Fe 8f 2.86 .
12 Sc 8f 20 Fe 8f 6.20 .
12 Sc 8f 21 Si 4c 4.43 .
12 Sc 8f 22 Si 4c 2.93 .
12 Sc 8f 23 Si 4c 5.27 .
12 Sc 8f 24 Si 4c 5.01 .
12 Sc 8f 25 Si 8f 5.66 .
12 Sc 8f 26 Si 8f 7.19 .
12 Sc 8f 27 Si 8f 2.80 .
12 Sc 8f 28 Si 8f 3.14 .
12 Sc 8f 29 Si 8f 5.39 .
12 Sc 8f 30 Si 8f 2.82 .
12 Sc 8f 31 Si 8f 5.29 .
12 Sc 8f 32 Si 8f 5.87 .
13 Fe 8f 14 Fe 8f 6.78 .
13 Fe 8f 15 Fe 8f 4.33 .
13 Fe 8f 16 Fe 8f 2.98 .
13 Fe 8f 17 Fe 8f 5.34 .
13 Fe 8f 18 Fe 8f 7.73 .
13 Fe 8f 19 Fe 8f 6.88 .
13 Fe 8f 20 Fe 8f 4.75 .
13 Fe 8f 21 Si 4c 2.44 .
13 Fe 8f 22 Si 4c 5.34 .
13 Fe 8f 23 Si 4c 2.26 .
13 Fe 8f 24 Si 4c 6.15 .
13 Fe 8f 25 Si 8f 4.74 .
13 Fe 8f 26 Si 8f 2.31 .
13 Fe 8f 27 Si 8f 4.82 .
13 Fe 8f 28 Si 8f 6.30 .
13 Fe 8f 29 Si 8f 4.03 .
13 Fe 8f 30 Si 8f 7.05 .
13 Fe 8f 31 Si 8f 6.24 .
13 Fe 8f 32 Si 8f 4.15 .
14 Fe 8f 15 Fe 8f 2.98 .
14 Fe 8f 16 Fe 8f 4.33 .
14 Fe 8f 17 Fe 8f 7.73 .
14 Fe 8f 18 Fe 8f 5.34 .
14 Fe 8f 19 Fe 8f 4.75 .
14 Fe 8f 20 Fe 8f 6.88 .
14 Fe 8f 21 Si 4c 4.74 .
14 Fe 8f 22 Si 4c 2.31 .
14 Fe 8f 23 Si 4c 6.15 .
14 Fe 8f 24 Si 4c 2.26 .
14 Fe 8f 25 Si 8f 2.44 .
14 Fe 8f 26 Si 8f 5.34 .
14 Fe 8f 27 Si 8f 6.24 .
14 Fe 8f 28 Si 8f 4.15 .
14 Fe 8f 29 Si 8f 7.05 .
14 Fe 8f 30 Si 8f 4.03 .
14 Fe 8f 31 Si 8f 4.82 .
14 Fe 8f 32 Si 8f 6.30 .
15 Fe 8f 16 Fe 8f 6.78 .
15 Fe 8f 17 Fe 8f 6.88 .
15 Fe 8f 18 Fe 8f 4.75 .
15 Fe 8f 19 Fe 8f 5.34 .
15 Fe 8f 20 Fe 8f 7.73 .
15 Fe 8f 21 Si 4c 2.44 .
15 Fe 8f 22 Si 4c 2.26 .
15 Fe 8f 23 Si 4c 5.34 .
15 Fe 8f 24 Si 4c 2.31 .
15 Fe 8f 25 Si 8f 4.74 .
15 Fe 8f 26 Si 8f 6.15 .
15 Fe 8f 27 Si 8f 4.82 .
15 Fe 8f 28 Si 8f 4.03 .
15 Fe 8f 29 Si 8f 6.30 .
15 Fe 8f 30 Si 8f 4.15 .
15 Fe 8f 31 Si 8f 6.24 .
15 Fe 8f 32 Si 8f 7.05 .
16 Fe 8f 17 Fe 8f 4.75 .
16 Fe 8f 18 Fe 8f 6.88 .
16 Fe 8f 19 Fe 8f 7.73 .
16 Fe 8f 20 Fe 8f 5.34 .
16 Fe 8f 21 Si 4c 4.74 .
16 Fe 8f 22 Si 4c 6.15 .
16 Fe 8f 23 Si 4c 2.31 .
16 Fe 8f 24 Si 4c 5.34 .
16 Fe 8f 25 Si 8f 2.44 .
16 Fe 8f 26 Si 8f 2.26 .
16 Fe 8f 27 Si 8f 6.24 .
16 Fe 8f 28 Si 8f 7.05 .
16 Fe 8f 29 Si 8f 4.15 .
16 Fe 8f 30 Si 8f 6.30 .
16 Fe 8f 31 Si 8f 4.82 .
16 Fe 8f 32 Si 8f 4.03 .
17 Fe 8f 18 Fe 8f 6.78 .
17 Fe 8f 19 Fe 8f 4.33 .
17 Fe 8f 20 Fe 8f 2.98 .
17 Fe 8f 21 Si 4c 4.82 .
17 Fe 8f 22 Si 4c 6.30 .
17 Fe 8f 23 Si 4c 4.03 .
17 Fe 8f 24 Si 4c 7.05 .
17 Fe 8f 25 Si 8f 6.24 .
17 Fe 8f 26 Si 8f 4.15 .
17 Fe 8f 27 Si 8f 2.44 .
17 Fe 8f 28 Si 8f 5.34 .
17 Fe 8f 29 Si 8f 2.26 .
17 Fe 8f 30 Si 8f 6.15 .
17 Fe 8f 31 Si 8f 4.74 .
17 Fe 8f 32 Si 8f 2.31 .
18 Fe 8f 19 Fe 8f 2.98 .
18 Fe 8f 20 Fe 8f 4.33 .
18 Fe 8f 21 Si 4c 6.24 .
18 Fe 8f 22 Si 4c 4.15 .
18 Fe 8f 23 Si 4c 7.05 .
18 Fe 8f 24 Si 4c 4.03 .
18 Fe 8f 25 Si 8f 4.82 .
18 Fe 8f 26 Si 8f 6.30 .
18 Fe 8f 27 Si 8f 4.74 .
18 Fe 8f 28 Si 8f 2.31 .
18 Fe 8f 29 Si 8f 6.15 .
18 Fe 8f 30 Si 8f 2.26 .
18 Fe 8f 31 Si 8f 2.44 .
18 Fe 8f 32 Si 8f 5.34 .
19 Fe 8f 20 Fe 8f 6.78 .
19 Fe 8f 21 Si 4c 4.82 .
19 Fe 8f 22 Si 4c 4.03 .
19 Fe 8f 23 Si 4c 6.30 .
19 Fe 8f 24 Si 4c 4.15 .
19 Fe 8f 25 Si 8f 6.24 .
19 Fe 8f 26 Si 8f 7.05 .
19 Fe 8f 27 Si 8f 2.44 .
19 Fe 8f 28 Si 8f 2.26 .
19 Fe 8f 29 Si 8f 5.34 .
19 Fe 8f 30 Si 8f 2.31 .
19 Fe 8f 31 Si 8f 4.74 .
19 Fe 8f 32 Si 8f 6.15 .
20 Fe 8f 21 Si 4c 6.24 .
20 Fe 8f 22 Si 4c 7.05 .
20 Fe 8f 23 Si 4c 4.15 .
20 Fe 8f 24 Si 4c 6.30 .
20 Fe 8f 25 Si 8f 4.82 .
20 Fe 8f 26 Si 8f 4.03 .
20 Fe 8f 27 Si 8f 4.74 .
20 Fe 8f 28 Si 8f 6.15 .
20 Fe 8f 29 Si 8f 2.31 .
20 Fe 8f 30 Si 8f 5.34 .
20 Fe 8f 31 Si 8f 2.44 .
20 Fe 8f 32 Si 8f 2.26 .
21 Si 4c 22 Si 4c 3.95 .
21 Si 4c 23 Si 4c 3.95 .
21 Si 4c 24 Si 4c 3.79 .
21 Si 4c 25 Si 8f 6.92 .
21 Si 4c 26 Si 8f 3.79 .
21 Si 4c 27 Si 8f 5.34 .
21 Si 4c 28 Si 8f 3.93 .
21 Si 4c 29 Si 8f 3.93 .
21 Si 4c 30 Si 8f 6.12 .
21 Si 4c 31 Si 8f 7.29 .
21 Si 4c 32 Si 8f 6.12 .
22 Si 4c 23 Si 4c 5.40 .
22 Si 4c 24 Si 4c 3.46 .
22 Si 4c 25 Si 8f 3.79 .
22 Si 4c 26 Si 8f 7.24 .
22 Si 4c 27 Si 8f 3.93 .
22 Si 4c 28 Si 8f 5.34 .
22 Si 4c 29 Si 8f 7.60 .
22 Si 4c 30 Si 8f 2.55 .
22 Si 4c 31 Si 8f 6.12 .
22 Si 4c 32 Si 8f 6.85 .
23 Si 4c 24 Si 4c 7.24 .
23 Si 4c 25 Si 8f 3.79 .
23 Si 4c 26 Si 8f 3.46 .
23 Si 4c 27 Si 8f 3.93 .
23 Si 4c 28 Si 8f 7.60 .
23 Si 4c 29 Si 8f 5.34 .
23 Si 4c 30 Si 8f 6.85 .
23 Si 4c 31 Si 8f 6.12 .
23 Si 4c 32 Si 8f 2.55 .
24 Si 4c 25 Si 8f 3.95 .
24 Si 4c 26 Si 8f 5.40 .
24 Si 4c 27 Si 8f 6.12 .
24 Si 4c 28 Si 8f 2.55 .
24 Si 4c 29 Si 8f 6.85 .
24 Si 4c 30 Si 8f 5.34 .
24 Si 4c 31 Si 8f 3.93 .
24 Si 4c 32 Si 8f 7.60 .
25 Si 8f 26 Si 8f 3.95 .
25 Si 8f 27 Si 8f 7.29 .
25 Si 8f 28 Si 8f 6.12 .
25 Si 8f 29 Si 8f 6.12 .
25 Si 8f 30 Si 8f 3.93 .
25 Si 8f 31 Si 8f 5.34 .
25 Si 8f 32 Si 8f 3.93 .
26 Si 8f 27 Si 8f 6.12 .
26 Si 8f 28 Si 8f 6.85 .
26 Si 8f 29 Si 8f 2.55 .
26 Si 8f 30 Si 8f 7.60 .
26 Si 8f 31 Si 8f 3.93 .
26 Si 8f 32 Si 8f 5.34 .
27 Si 8f 28 Si 8f 3.95 .
27 Si 8f 29 Si 8f 3.95 .
27 Si 8f 30 Si 8f 3.79 .
27 Si 8f 31 Si 8f 6.92 .
27 Si 8f 32 Si 8f 3.79 .
28 Si 8f 29 Si 8f 5.40 .
28 Si 8f 30 Si 8f 3.46 .
28 Si 8f 31 Si 8f 3.79 .
28 Si 8f 32 Si 8f 7.24 .
29 Si 8f 30 Si 8f 7.24 .
29 Si 8f 31 Si 8f 3.79 .
29 Si 8f 32 Si 8f 3.46 .
30 Si 8f 31 Si 8f 3.95 .
30 Si 8f 32 Si 8f 5.40 .
31 Si 8f 32 Si 8f 3.95 .
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-4755
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