Material:

Fe6Si

ID:

MMD-726

Explore database:

Compounds with the same formula: Fe6Si (4 entries found)
Compounds with the same elements: Fe-Si (47 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Fe6Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.9506

b (Å)

19.8915

c (Å)

3.9513

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

310.508

Density (g/cm3)

7.768

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-166.7 meV/atom

Formation energy above hull

16.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe6Si

4 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

43.42 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.63 T (= 1297.1 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 Fe 4i 0.000000 0.286880 0.000000 2.33 . .
2 Fe 4i 0.000000 0.713120 0.000000 2.33 . .
3 Fe 4i 0.500000 0.786880 0.000000 2.33 . .
4 Fe 4i 0.500000 0.213120 0.000000 2.33 . .
5 Fe 4i 0.000000 0.142240 0.000000 1.85 . .
6 Fe 4i 0.000000 0.857760 0.000000 1.85 . .
7 Fe 4i 0.500000 0.642240 0.000000 1.85 . .
8 Fe 4i 0.500000 0.357760 0.000000 1.85 . .
9 Fe 4j 0.000000 0.213970 0.500000 2.27 . .
10 Fe 4j 0.000000 0.786030 0.500000 2.27 . .
11 Fe 4j 0.500000 0.713970 0.500000 2.27 . .
12 Fe 4j 0.500000 0.286030 0.500000 2.27 . .
13 Fe 4j 0.000000 0.928470 0.500000 2.31 . .
14 Fe 4j 0.000000 0.071530 0.500000 2.31 . .
15 Fe 4j 0.500000 0.428470 0.500000 2.31 . .
16 Fe 4j 0.500000 0.571530 0.500000 2.31 . .
17 Fe 4j 0.000000 0.358080 0.500000 1.82 . .
18 Fe 4j 0.000000 0.641920 0.500000 1.82 . .
19 Fe 4j 0.500000 0.858080 0.500000 1.82 . .
20 Fe 4j 0.500000 0.141920 0.500000 1.82 . .
21 Fe 2a 0.000000 0.000000 0.000000 0.54 . .
22 Fe 2a 0.500000 0.500000 0.000000 0.54 . .
23 Fe 2c 0.500000 0.000000 0.500000 0.60 . .
24 Fe 2c 0.000000 0.500000 0.500000 0.60 . .
25 Si 4i 0.000000 0.570600 0.000000 -0.06 . .
26 Si 4i 0.000000 0.429400 0.000000 -0.06 . .
27 Si 4i 0.500000 0.070600 0.000000 -0.06 . .
28 Si 4i 0.500000 0.929400 0.000000 -0.06 . .
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 Fe 4i 2 Fe 4i 8.48 .
1 Fe 4i 3 Fe 4i 10.14 .
1 Fe 4i 4 Fe 4i 2.46 .
1 Fe 4i 5 Fe 4i 2.88 .
1 Fe 4i 6 Fe 4i 8.54 .
1 Fe 4i 7 Fe 4i 7.34 .
1 Fe 4i 8 Fe 4i 2.43 .
1 Fe 4i 9 Fe 4j 2.45 .
1 Fe 4i 10 Fe 4j 10.12 .
1 Fe 4i 11 Fe 4j 8.94 .
1 Fe 4i 12 Fe 4j 2.79 .
1 Fe 4i 13 Fe 4j 7.40 .
1 Fe 4i 14 Fe 4j 4.72 .
1 Fe 4i 15 Fe 4j 3.97 .
1 Fe 4i 16 Fe 4j 6.31 .
1 Fe 4i 17 Fe 4j 2.43 .
1 Fe 4i 18 Fe 4j 7.33 .
1 Fe 4i 19 Fe 4j 8.98 .
1 Fe 4i 20 Fe 4j 4.01 .
1 Fe 4i 21 Fe 2a 5.71 .
1 Fe 4i 22 Fe 2a 4.68 .
1 Fe 4i 23 Fe 2c 6.35 .
1 Fe 4i 24 Fe 2c 4.68 .
1 Fe 4i 25 Si 4i 5.64 .
1 Fe 4i 26 Si 4i 2.83 .
1 Fe 4i 27 Si 4i 4.73 .
1 Fe 4i 28 Si 4i 7.38 .
2 Fe 4i 3 Fe 4i 2.46 .
2 Fe 4i 4 Fe 4i 10.14 .
2 Fe 4i 5 Fe 4i 8.54 .
2 Fe 4i 6 Fe 4i 2.88 .
2 Fe 4i 7 Fe 4i 2.43 .
2 Fe 4i 8 Fe 4i 7.34 .
2 Fe 4i 9 Fe 4j 10.12 .
2 Fe 4i 10 Fe 4j 2.45 .
2 Fe 4i 11 Fe 4j 2.79 .
2 Fe 4i 12 Fe 4j 8.94 .
2 Fe 4i 13 Fe 4j 4.72 .
2 Fe 4i 14 Fe 4j 7.40 .
2 Fe 4i 15 Fe 4j 6.31 .
2 Fe 4i 16 Fe 4j 3.97 .
2 Fe 4i 17 Fe 4j 7.33 .
2 Fe 4i 18 Fe 4j 2.43 .
2 Fe 4i 19 Fe 4j 4.01 .
2 Fe 4i 20 Fe 4j 8.98 .
2 Fe 4i 21 Fe 2a 5.71 .
2 Fe 4i 22 Fe 2a 4.68 .
2 Fe 4i 23 Fe 2c 6.35 .
2 Fe 4i 24 Fe 2c 4.68 .
2 Fe 4i 25 Si 4i 2.83 .
2 Fe 4i 26 Si 4i 5.64 .
2 Fe 4i 27 Si 4i 7.38 .
2 Fe 4i 28 Si 4i 4.73 .
3 Fe 4i 4 Fe 4i 8.48 .
3 Fe 4i 5 Fe 4i 7.34 .
3 Fe 4i 6 Fe 4i 2.43 .
3 Fe 4i 7 Fe 4i 2.88 .
3 Fe 4i 8 Fe 4i 8.54 .
3 Fe 4i 9 Fe 4j 8.94 .
3 Fe 4i 10 Fe 4j 2.79 .
3 Fe 4i 11 Fe 4j 2.45 .
3 Fe 4i 12 Fe 4j 10.12 .
3 Fe 4i 13 Fe 4j 3.97 .
3 Fe 4i 14 Fe 4j 6.31 .
3 Fe 4i 15 Fe 4j 7.40 .
3 Fe 4i 16 Fe 4j 4.72 .
3 Fe 4i 17 Fe 4j 8.98 .
3 Fe 4i 18 Fe 4j 4.01 .
3 Fe 4i 19 Fe 4j 2.43 .
3 Fe 4i 20 Fe 4j 7.33 .
3 Fe 4i 21 Fe 2a 4.68 .
3 Fe 4i 22 Fe 2a 5.71 .
3 Fe 4i 23 Fe 2c 4.68 .
3 Fe 4i 24 Fe 2c 6.35 .
3 Fe 4i 25 Si 4i 4.73 .
3 Fe 4i 26 Si 4i 7.38 .
3 Fe 4i 27 Si 4i 5.64 .
3 Fe 4i 28 Si 4i 2.83 .
4 Fe 4i 5 Fe 4i 2.43 .
4 Fe 4i 6 Fe 4i 7.34 .
4 Fe 4i 7 Fe 4i 8.54 .
4 Fe 4i 8 Fe 4i 2.88 .
4 Fe 4i 9 Fe 4j 2.79 .
4 Fe 4i 10 Fe 4j 8.94 .
4 Fe 4i 11 Fe 4j 10.12 .
4 Fe 4i 12 Fe 4j 2.45 .
4 Fe 4i 13 Fe 4j 6.31 .
4 Fe 4i 14 Fe 4j 3.97 .
4 Fe 4i 15 Fe 4j 4.72 .
4 Fe 4i 16 Fe 4j 7.40 .
4 Fe 4i 17 Fe 4j 4.01 .
4 Fe 4i 18 Fe 4j 8.98 .
4 Fe 4i 19 Fe 4j 7.33 .
4 Fe 4i 20 Fe 4j 2.43 .
4 Fe 4i 21 Fe 2a 4.68 .
4 Fe 4i 22 Fe 2a 5.71 .
4 Fe 4i 23 Fe 2c 4.68 .
4 Fe 4i 24 Fe 2c 6.35 .
4 Fe 4i 25 Si 4i 7.38 .
4 Fe 4i 26 Si 4i 4.73 .
4 Fe 4i 27 Si 4i 2.83 .
4 Fe 4i 28 Si 4i 5.64 .
5 Fe 4i 6 Fe 4i 5.66 .
5 Fe 4i 7 Fe 4i 10.14 .
5 Fe 4i 8 Fe 4i 4.72 .
5 Fe 4i 9 Fe 4j 2.44 .
5 Fe 4i 10 Fe 4j 7.36 .
5 Fe 4i 11 Fe 4j 8.97 .
5 Fe 4i 12 Fe 4j 4.00 .
5 Fe 4i 13 Fe 4j 4.69 .
5 Fe 4i 14 Fe 4j 2.43 .
5 Fe 4i 15 Fe 4j 6.34 .
5 Fe 4i 16 Fe 4j 8.98 .
5 Fe 4i 17 Fe 4j 4.73 .
5 Fe 4i 18 Fe 4j 10.13 .
5 Fe 4i 19 Fe 4j 6.31 .
5 Fe 4i 20 Fe 4j 2.79 .
5 Fe 4i 21 Fe 2a 2.83 .
5 Fe 4i 22 Fe 2a 7.39 .
5 Fe 4i 23 Fe 2c 3.98 .
5 Fe 4i 24 Fe 2c 7.39 .
5 Fe 4i 25 Si 4i 8.52 .
5 Fe 4i 26 Si 4i 5.71 .
5 Fe 4i 27 Si 4i 2.44 .
5 Fe 4i 28 Si 4i 4.67 .
6 Fe 4i 7 Fe 4i 4.72 .
6 Fe 4i 8 Fe 4i 10.14 .
6 Fe 4i 9 Fe 4j 7.36 .
6 Fe 4i 10 Fe 4j 2.44 .
6 Fe 4i 11 Fe 4j 4.00 .
6 Fe 4i 12 Fe 4j 8.97 .
6 Fe 4i 13 Fe 4j 2.43 .
6 Fe 4i 14 Fe 4j 4.69 .
6 Fe 4i 15 Fe 4j 8.98 .
6 Fe 4i 16 Fe 4j 6.34 .
6 Fe 4i 17 Fe 4j 10.13 .
6 Fe 4i 18 Fe 4j 4.73 .
6 Fe 4i 19 Fe 4j 2.79 .
6 Fe 4i 20 Fe 4j 6.31 .
6 Fe 4i 21 Fe 2a 2.83 .
6 Fe 4i 22 Fe 2a 7.39 .
6 Fe 4i 23 Fe 2c 3.98 .
6 Fe 4i 24 Fe 2c 7.39 .
6 Fe 4i 25 Si 4i 5.71 .
6 Fe 4i 26 Si 4i 8.52 .
6 Fe 4i 27 Si 4i 4.67 .
6 Fe 4i 28 Si 4i 2.44 .
7 Fe 4i 8 Fe 4i 5.66 .
7 Fe 4i 9 Fe 4j 8.97 .
7 Fe 4i 10 Fe 4j 4.00 .
7 Fe 4i 11 Fe 4j 2.44 .
7 Fe 4i 12 Fe 4j 7.36 .
7 Fe 4i 13 Fe 4j 6.34 .
7 Fe 4i 14 Fe 4j 8.98 .
7 Fe 4i 15 Fe 4j 4.69 .
7 Fe 4i 16 Fe 4j 2.43 .
7 Fe 4i 17 Fe 4j 6.31 .
7 Fe 4i 18 Fe 4j 2.79 .
7 Fe 4i 19 Fe 4j 4.73 .
7 Fe 4i 20 Fe 4j 10.13 .
7 Fe 4i 21 Fe 2a 7.39 .
7 Fe 4i 22 Fe 2a 2.83 .
7 Fe 4i 23 Fe 2c 7.39 .
7 Fe 4i 24 Fe 2c 3.98 .
7 Fe 4i 25 Si 4i 2.44 .
7 Fe 4i 26 Si 4i 4.67 .
7 Fe 4i 27 Si 4i 8.52 .
7 Fe 4i 28 Si 4i 5.71 .
8 Fe 4i 9 Fe 4j 4.00 .
8 Fe 4i 10 Fe 4j 8.97 .
8 Fe 4i 11 Fe 4j 7.36 .
8 Fe 4i 12 Fe 4j 2.44 .
8 Fe 4i 13 Fe 4j 8.98 .
8 Fe 4i 14 Fe 4j 6.34 .
8 Fe 4i 15 Fe 4j 2.43 .
8 Fe 4i 16 Fe 4j 4.69 .
8 Fe 4i 17 Fe 4j 2.79 .
8 Fe 4i 18 Fe 4j 6.31 .
8 Fe 4i 19 Fe 4j 10.13 .
8 Fe 4i 20 Fe 4j 4.73 .
8 Fe 4i 21 Fe 2a 7.39 .
8 Fe 4i 22 Fe 2a 2.83 .
8 Fe 4i 23 Fe 2c 7.39 .
8 Fe 4i 24 Fe 2c 3.98 .
8 Fe 4i 25 Si 4i 4.67 .
8 Fe 4i 26 Si 4i 2.44 .
8 Fe 4i 27 Si 4i 5.71 .
8 Fe 4i 28 Si 4i 8.52 .
9 Fe 4j 10 Fe 4j 8.51 .
9 Fe 4j 11 Fe 4j 10.14 .
9 Fe 4j 12 Fe 4j 2.44 .
9 Fe 4j 13 Fe 4j 5.68 .
9 Fe 4j 14 Fe 4j 2.83 .
9 Fe 4j 15 Fe 4j 4.70 .
9 Fe 4j 16 Fe 4j 7.38 .
9 Fe 4j 17 Fe 4j 2.87 .
9 Fe 4j 18 Fe 4j 8.51 .
9 Fe 4j 19 Fe 4j 7.35 .
9 Fe 4j 20 Fe 4j 2.44 .
9 Fe 4j 21 Fe 2a 4.69 .
9 Fe 4j 22 Fe 2a 6.34 .
9 Fe 4j 23 Fe 2c 4.69 .
9 Fe 4j 24 Fe 2c 5.69 .
9 Fe 4j 25 Si 4i 7.36 .
9 Fe 4j 26 Si 4i 4.72 .
9 Fe 4j 27 Si 4i 3.99 .
9 Fe 4j 28 Si 4i 6.31 .
10 Fe 4j 11 Fe 4j 2.44 .
10 Fe 4j 12 Fe 4j 10.14 .
10 Fe 4j 13 Fe 4j 2.83 .
10 Fe 4j 14 Fe 4j 5.68 .
10 Fe 4j 15 Fe 4j 7.38 .
10 Fe 4j 16 Fe 4j 4.70 .
10 Fe 4j 17 Fe 4j 8.51 .
10 Fe 4j 18 Fe 4j 2.87 .
10 Fe 4j 19 Fe 4j 2.44 .
10 Fe 4j 20 Fe 4j 7.35 .
10 Fe 4j 21 Fe 2a 4.69 .
10 Fe 4j 22 Fe 2a 6.34 .
10 Fe 4j 23 Fe 2c 4.69 .
10 Fe 4j 24 Fe 2c 5.69 .
10 Fe 4j 25 Si 4i 4.72 .
10 Fe 4j 26 Si 4i 7.36 .
10 Fe 4j 27 Si 4i 6.31 .
10 Fe 4j 28 Si 4i 3.99 .
11 Fe 4j 12 Fe 4j 8.51 .
11 Fe 4j 13 Fe 4j 4.70 .
11 Fe 4j 14 Fe 4j 7.38 .
11 Fe 4j 15 Fe 4j 5.68 .
11 Fe 4j 16 Fe 4j 2.83 .
11 Fe 4j 17 Fe 4j 7.35 .
11 Fe 4j 18 Fe 4j 2.44 .
11 Fe 4j 19 Fe 4j 2.87 .
11 Fe 4j 20 Fe 4j 8.51 .
11 Fe 4j 21 Fe 2a 6.34 .
11 Fe 4j 22 Fe 2a 4.69 .
11 Fe 4j 23 Fe 2c 5.69 .
11 Fe 4j 24 Fe 2c 4.69 .
11 Fe 4j 25 Si 4i 3.99 .
11 Fe 4j 26 Si 4i 6.31 .
11 Fe 4j 27 Si 4i 7.36 .
11 Fe 4j 28 Si 4i 4.72 .
12 Fe 4j 13 Fe 4j 7.38 .
12 Fe 4j 14 Fe 4j 4.70 .
12 Fe 4j 15 Fe 4j 2.83 .
12 Fe 4j 16 Fe 4j 5.68 .
12 Fe 4j 17 Fe 4j 2.44 .
12 Fe 4j 18 Fe 4j 7.35 .
12 Fe 4j 19 Fe 4j 8.51 .
12 Fe 4j 20 Fe 4j 2.87 .
12 Fe 4j 21 Fe 2a 6.34 .
12 Fe 4j 22 Fe 2a 4.69 .
12 Fe 4j 23 Fe 2c 5.69 .
12 Fe 4j 24 Fe 2c 4.69 .
12 Fe 4j 25 Si 4i 6.31 .
12 Fe 4j 26 Si 4i 3.99 .
12 Fe 4j 27 Si 4i 4.72 .
12 Fe 4j 28 Si 4i 7.36 .
13 Fe 4j 14 Fe 4j 2.85 .
13 Fe 4j 15 Fe 4j 10.14 .
13 Fe 4j 16 Fe 4j 7.37 .
13 Fe 4j 17 Fe 4j 8.55 .
13 Fe 4j 18 Fe 4j 5.70 .
13 Fe 4j 19 Fe 4j 2.42 .
13 Fe 4j 20 Fe 4j 4.68 .
13 Fe 4j 21 Fe 2a 2.43 .
13 Fe 4j 22 Fe 2a 8.97 .
13 Fe 4j 23 Fe 2c 2.43 .
13 Fe 4j 24 Fe 2c 8.52 .
13 Fe 4j 25 Si 4i 7.39 .
13 Fe 4j 26 Si 4i 10.12 .
13 Fe 4j 27 Si 4i 3.97 .
13 Fe 4j 28 Si 4i 2.79 .
14 Fe 4j 15 Fe 4j 7.37 .
14 Fe 4j 16 Fe 4j 10.14 .
14 Fe 4j 17 Fe 4j 5.70 .
14 Fe 4j 18 Fe 4j 8.55 .
14 Fe 4j 19 Fe 4j 4.68 .
14 Fe 4j 20 Fe 4j 2.42 .
14 Fe 4j 21 Fe 2a 2.43 .
14 Fe 4j 22 Fe 2a 8.97 .
14 Fe 4j 23 Fe 2c 2.43 .
14 Fe 4j 24 Fe 2c 8.52 .
14 Fe 4j 25 Si 4i 10.12 .
14 Fe 4j 26 Si 4i 7.39 .
14 Fe 4j 27 Si 4i 2.79 .
14 Fe 4j 28 Si 4i 3.97 .
15 Fe 4j 16 Fe 4j 2.85 .
15 Fe 4j 17 Fe 4j 2.42 .
15 Fe 4j 18 Fe 4j 4.68 .
15 Fe 4j 19 Fe 4j 8.55 .
15 Fe 4j 20 Fe 4j 5.70 .
15 Fe 4j 21 Fe 2a 8.97 .
15 Fe 4j 22 Fe 2a 2.43 .
15 Fe 4j 23 Fe 2c 8.52 .
15 Fe 4j 24 Fe 2c 2.43 .
15 Fe 4j 25 Si 4i 3.97 .
15 Fe 4j 26 Si 4i 2.79 .
15 Fe 4j 27 Si 4i 7.39 .
15 Fe 4j 28 Si 4i 10.12 .
16 Fe 4j 17 Fe 4j 4.68 .
16 Fe 4j 18 Fe 4j 2.42 .
16 Fe 4j 19 Fe 4j 5.70 .
16 Fe 4j 20 Fe 4j 8.55 .
16 Fe 4j 21 Fe 2a 8.97 .
16 Fe 4j 22 Fe 2a 2.43 .
16 Fe 4j 23 Fe 2c 8.52 .
16 Fe 4j 24 Fe 2c 2.43 .
16 Fe 4j 25 Si 4i 2.79 .
16 Fe 4j 26 Si 4i 3.97 .
16 Fe 4j 27 Si 4i 10.12 .
16 Fe 4j 28 Si 4i 7.39 .
17 Fe 4j 18 Fe 4j 5.65 .
17 Fe 4j 19 Fe 4j 10.14 .
17 Fe 4j 20 Fe 4j 4.73 .
17 Fe 4j 21 Fe 2a 7.39 .
17 Fe 4j 22 Fe 2a 3.97 .
17 Fe 4j 23 Fe 2c 7.39 .
17 Fe 4j 24 Fe 2c 2.82 .
17 Fe 4j 25 Si 4i 4.67 .
17 Fe 4j 26 Si 4i 2.43 .
17 Fe 4j 27 Si 4i 6.36 .
17 Fe 4j 28 Si 4i 8.97 .
18 Fe 4j 19 Fe 4j 4.73 .
18 Fe 4j 20 Fe 4j 10.14 .
18 Fe 4j 21 Fe 2a 7.39 .
18 Fe 4j 22 Fe 2a 3.97 .
18 Fe 4j 23 Fe 2c 7.39 .
18 Fe 4j 24 Fe 2c 2.82 .
18 Fe 4j 25 Si 4i 2.43 .
18 Fe 4j 26 Si 4i 4.67 .
18 Fe 4j 27 Si 4i 8.97 .
18 Fe 4j 28 Si 4i 6.36 .
19 Fe 4j 20 Fe 4j 5.65 .
19 Fe 4j 21 Fe 2a 3.97 .
19 Fe 4j 22 Fe 2a 7.39 .
19 Fe 4j 23 Fe 2c 2.82 .
19 Fe 4j 24 Fe 2c 7.39 .
19 Fe 4j 25 Si 4i 6.36 .
19 Fe 4j 26 Si 4i 8.97 .
19 Fe 4j 27 Si 4i 4.67 .
19 Fe 4j 28 Si 4i 2.43 .
20 Fe 4j 21 Fe 2a 3.97 .
20 Fe 4j 22 Fe 2a 7.39 .
20 Fe 4j 23 Fe 2c 2.82 .
20 Fe 4j 24 Fe 2c 7.39 .
20 Fe 4j 25 Si 4i 8.97 .
20 Fe 4j 26 Si 4i 6.36 .
20 Fe 4j 27 Si 4i 2.43 .
20 Fe 4j 28 Si 4i 4.67 .
21 Fe 2a 22 Fe 2a 10.14 .
21 Fe 2a 23 Fe 2c 2.79 .
21 Fe 2a 24 Fe 2c 10.14 .
21 Fe 2a 25 Si 4i 8.54 .
21 Fe 2a 26 Si 4i 8.54 .
21 Fe 2a 27 Si 4i 2.42 .
21 Fe 2a 28 Si 4i 2.42 .
22 Fe 2a 23 Fe 2c 10.14 .
22 Fe 2a 24 Fe 2c 2.79 .
22 Fe 2a 25 Si 4i 2.42 .
22 Fe 2a 26 Si 4i 2.42 .
22 Fe 2a 27 Si 4i 8.54 .
22 Fe 2a 28 Si 4i 8.54 .
23 Fe 2c 24 Fe 2c 10.14 .
23 Fe 2c 25 Si 4i 8.99 .
23 Fe 2c 26 Si 4i 8.99 .
23 Fe 2c 27 Si 4i 2.42 .
23 Fe 2c 28 Si 4i 2.42 .
24 Fe 2c 25 Si 4i 2.42 .
24 Fe 2c 26 Si 4i 2.42 .
24 Fe 2c 27 Si 4i 8.99 .
24 Fe 2c 28 Si 4i 8.99 .
25 Si 4i 26 Si 4i 2.81 .
25 Si 4i 27 Si 4i 10.14 .
25 Si 4i 28 Si 4i 7.41 .
26 Si 4i 27 Si 4i 7.41 .
26 Si 4i 28 Si 4i 10.14 .
27 Si 4i 28 Si 4i 2.81 .
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:

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

J. App. Phys. 124, 073901 (2018). DOI: 10.1063/1.5036992
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: