Material:

Fe5Si

ID:

MMD-751

Explore database:

Compounds with the same formula: Fe5Si (3 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe5Si

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

6

Structure search

AGA search

Lattice parameters:

a (Å)

21.1799

b (Å)

2.9145

c (Å)

11.1147

α (deg.)

90.000

β (deg.)

23.247

γ (deg.)

90.000

Volume (Å3)

270.802

Density (g/cm3)

7.538

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-172.3 meV/atom

Formation energy above hull

41.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe5Si

3 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

41.13 μB/cell

Averaged magnetic moment

1.71 μB/atom

Magnetic polarization, Js = μ0Ms

1.77 T (= 1408.5 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 0.835000 0.000000 0.039920 2.05 . .
2 Fe 4i 0.165000 0.000000 0.960080 2.05 . .
3 Fe 4i 0.335000 0.500000 0.039920 2.05 . .
4 Fe 4i 0.665000 0.500000 0.960080 2.05 . .
5 Fe 4i 0.501520 0.000000 0.371310 2.07 . .
6 Fe 4i 0.498480 0.000000 0.628690 2.07 . .
7 Fe 4i 0.001520 0.500000 0.371310 2.07 . .
8 Fe 4i 0.998480 0.500000 0.628690 2.07 . .
9 Fe 4i 0.501080 0.000000 0.122280 2.04 . .
10 Fe 4i 0.498920 0.000000 0.877720 2.04 . .
11 Fe 4i 0.001080 0.500000 0.122280 2.04 . .
12 Fe 4i 0.998920 0.500000 0.877720 2.04 . .
13 Fe 4i 0.166140 0.000000 0.708170 2.08 . .
14 Fe 4i 0.833860 0.000000 0.291830 2.08 . .
15 Fe 4i 0.666140 0.500000 0.708170 2.08 . .
16 Fe 4i 0.333860 0.500000 0.291830 2.08 . .
17 Fe 4i 0.833940 0.000000 0.788870 2.36 . .
18 Fe 4i 0.166060 0.000000 0.211130 2.36 . .
19 Fe 4i 0.333940 0.500000 0.788870 2.36 . .
20 Fe 4i 0.666060 0.500000 0.211130 2.36 . .
21 Si 4i 0.166250 0.000000 0.459210 -0.10 . .
22 Si 4i 0.833750 0.000000 0.540790 -0.10 . .
23 Si 4i 0.666250 0.500000 0.459210 -0.10 . .
24 Si 4i 0.333750 0.500000 0.540790 -0.10 . .
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 6.18 .
1 Fe 4i 3 Fe 4i 4.64 .
1 Fe 4i 4 Fe 4i 4.66 .
1 Fe 4i 5 Fe 4i 3.96 .
1 Fe 4i 6 Fe 4i 2.81 .
1 Fe 4i 7 Fe 4i 4.65 .
1 Fe 4i 8 Fe 4i 2.43 .
1 Fe 4i 9 Fe 4i 6.20 .
1 Fe 4i 10 Fe 4i 3.95 .
1 Fe 4i 11 Fe 4i 4.61 .
1 Fe 4i 12 Fe 4i 2.43 .
1 Fe 4i 13 Fe 4i 3.91 .
1 Fe 4i 14 Fe 4i 2.78 .
1 Fe 4i 15 Fe 4i 4.61 .
1 Fe 4i 16 Fe 4i 4.63 .
1 Fe 4i 17 Fe 4i 2.81 .
1 Fe 4i 18 Fe 4i 3.92 .
1 Fe 4i 19 Fe 4i 4.66 .
1 Fe 4i 20 Fe 4i 2.46 .
1 Fe 4i 21 Si 4i 2.77 .
1 Fe 4i 22 Si 4i 5.54 .
1 Fe 4i 23 Si 4i 2.45 .
1 Fe 4i 24 Si 4i 6.07 .
2 Fe 4i 3 Fe 4i 4.66 .
2 Fe 4i 4 Fe 4i 4.64 .
2 Fe 4i 5 Fe 4i 2.81 .
2 Fe 4i 6 Fe 4i 3.96 .
2 Fe 4i 7 Fe 4i 2.43 .
2 Fe 4i 8 Fe 4i 4.65 .
2 Fe 4i 9 Fe 4i 3.95 .
2 Fe 4i 10 Fe 4i 6.20 .
2 Fe 4i 11 Fe 4i 2.43 .
2 Fe 4i 12 Fe 4i 4.61 .
2 Fe 4i 13 Fe 4i 2.78 .
2 Fe 4i 14 Fe 4i 3.91 .
2 Fe 4i 15 Fe 4i 4.63 .
2 Fe 4i 16 Fe 4i 4.61 .
2 Fe 4i 17 Fe 4i 3.92 .
2 Fe 4i 18 Fe 4i 2.81 .
2 Fe 4i 19 Fe 4i 2.46 .
2 Fe 4i 20 Fe 4i 4.66 .
2 Fe 4i 21 Si 4i 5.54 .
2 Fe 4i 22 Si 4i 2.77 .
2 Fe 4i 23 Si 4i 6.07 .
2 Fe 4i 24 Si 4i 2.45 .
3 Fe 4i 4 Fe 4i 6.18 .
3 Fe 4i 5 Fe 4i 4.65 .
3 Fe 4i 6 Fe 4i 2.43 .
3 Fe 4i 7 Fe 4i 3.96 .
3 Fe 4i 8 Fe 4i 2.81 .
3 Fe 4i 9 Fe 4i 4.61 .
3 Fe 4i 10 Fe 4i 2.43 .
3 Fe 4i 11 Fe 4i 6.20 .
3 Fe 4i 12 Fe 4i 3.95 .
3 Fe 4i 13 Fe 4i 4.61 .
3 Fe 4i 14 Fe 4i 4.63 .
3 Fe 4i 15 Fe 4i 3.91 .
3 Fe 4i 16 Fe 4i 2.78 .
3 Fe 4i 17 Fe 4i 4.66 .
3 Fe 4i 18 Fe 4i 2.46 .
3 Fe 4i 19 Fe 4i 2.81 .
3 Fe 4i 20 Fe 4i 3.92 .
3 Fe 4i 21 Si 4i 2.45 .
3 Fe 4i 22 Si 4i 6.07 .
3 Fe 4i 23 Si 4i 2.77 .
3 Fe 4i 24 Si 4i 5.54 .
4 Fe 4i 5 Fe 4i 2.43 .
4 Fe 4i 6 Fe 4i 4.65 .
4 Fe 4i 7 Fe 4i 2.81 .
4 Fe 4i 8 Fe 4i 3.96 .
4 Fe 4i 9 Fe 4i 2.43 .
4 Fe 4i 10 Fe 4i 4.61 .
4 Fe 4i 11 Fe 4i 3.95 .
4 Fe 4i 12 Fe 4i 6.20 .
4 Fe 4i 13 Fe 4i 4.63 .
4 Fe 4i 14 Fe 4i 4.61 .
4 Fe 4i 15 Fe 4i 2.78 .
4 Fe 4i 16 Fe 4i 3.91 .
4 Fe 4i 17 Fe 4i 2.46 .
4 Fe 4i 18 Fe 4i 4.66 .
4 Fe 4i 19 Fe 4i 3.92 .
4 Fe 4i 20 Fe 4i 2.81 .
4 Fe 4i 21 Si 4i 6.07 .
4 Fe 4i 22 Si 4i 2.45 .
4 Fe 4i 23 Si 4i 5.54 .
4 Fe 4i 24 Si 4i 2.77 .
5 Fe 4i 6 Fe 4i 2.80 .
5 Fe 4i 7 Fe 4i 4.64 .
5 Fe 4i 8 Fe 4i 4.62 .
5 Fe 4i 9 Fe 4i 2.78 .
5 Fe 4i 10 Fe 4i 5.54 .
5 Fe 4i 11 Fe 4i 4.64 .
5 Fe 4i 12 Fe 4i 6.08 .
5 Fe 4i 13 Fe 4i 3.95 .
5 Fe 4i 14 Fe 4i 6.19 .
5 Fe 4i 15 Fe 4i 4.62 .
5 Fe 4i 16 Fe 4i 4.61 .
5 Fe 4i 17 Fe 4i 2.78 .
5 Fe 4i 18 Fe 4i 3.97 .
5 Fe 4i 19 Fe 4i 2.45 .
5 Fe 4i 20 Fe 4i 2.46 .
5 Fe 4i 21 Si 4i 6.22 .
5 Fe 4i 22 Si 4i 3.92 .
5 Fe 4i 23 Si 4i 4.64 .
5 Fe 4i 24 Si 4i 2.45 .
6 Fe 4i 7 Fe 4i 4.62 .
6 Fe 4i 8 Fe 4i 4.64 .
6 Fe 4i 9 Fe 4i 5.54 .
6 Fe 4i 10 Fe 4i 2.78 .
6 Fe 4i 11 Fe 4i 6.08 .
6 Fe 4i 12 Fe 4i 4.64 .
6 Fe 4i 13 Fe 4i 6.19 .
6 Fe 4i 14 Fe 4i 3.95 .
6 Fe 4i 15 Fe 4i 4.61 .
6 Fe 4i 16 Fe 4i 4.62 .
6 Fe 4i 17 Fe 4i 3.97 .
6 Fe 4i 18 Fe 4i 2.78 .
6 Fe 4i 19 Fe 4i 2.46 .
6 Fe 4i 20 Fe 4i 2.45 .
6 Fe 4i 21 Si 4i 3.92 .
6 Fe 4i 22 Si 4i 6.22 .
6 Fe 4i 23 Si 4i 2.45 .
6 Fe 4i 24 Si 4i 4.64 .
7 Fe 4i 8 Fe 4i 2.80 .
7 Fe 4i 9 Fe 4i 4.64 .
7 Fe 4i 10 Fe 4i 6.08 .
7 Fe 4i 11 Fe 4i 2.78 .
7 Fe 4i 12 Fe 4i 5.54 .
7 Fe 4i 13 Fe 4i 4.62 .
7 Fe 4i 14 Fe 4i 4.61 .
7 Fe 4i 15 Fe 4i 3.95 .
7 Fe 4i 16 Fe 4i 6.19 .
7 Fe 4i 17 Fe 4i 2.45 .
7 Fe 4i 18 Fe 4i 2.46 .
7 Fe 4i 19 Fe 4i 2.78 .
7 Fe 4i 20 Fe 4i 3.97 .
7 Fe 4i 21 Si 4i 4.64 .
7 Fe 4i 22 Si 4i 2.45 .
7 Fe 4i 23 Si 4i 6.22 .
7 Fe 4i 24 Si 4i 3.92 .
8 Fe 4i 9 Fe 4i 6.08 .
8 Fe 4i 10 Fe 4i 4.64 .
8 Fe 4i 11 Fe 4i 5.54 .
8 Fe 4i 12 Fe 4i 2.78 .
8 Fe 4i 13 Fe 4i 4.61 .
8 Fe 4i 14 Fe 4i 4.62 .
8 Fe 4i 15 Fe 4i 6.19 .
8 Fe 4i 16 Fe 4i 3.95 .
8 Fe 4i 17 Fe 4i 2.46 .
8 Fe 4i 18 Fe 4i 2.45 .
8 Fe 4i 19 Fe 4i 3.97 .
8 Fe 4i 20 Fe 4i 2.78 .
8 Fe 4i 21 Si 4i 2.45 .
8 Fe 4i 22 Si 4i 4.64 .
8 Fe 4i 23 Si 4i 3.92 .
8 Fe 4i 24 Si 4i 6.22 .
9 Fe 4i 10 Fe 4i 2.76 .
9 Fe 4i 11 Fe 4i 4.64 .
9 Fe 4i 12 Fe 4i 4.65 .
9 Fe 4i 13 Fe 4i 2.80 .
9 Fe 4i 14 Fe 4i 3.91 .
9 Fe 4i 15 Fe 4i 2.44 .
9 Fe 4i 16 Fe 4i 2.44 .
9 Fe 4i 17 Fe 4i 3.93 .
9 Fe 4i 18 Fe 4i 6.20 .
9 Fe 4i 19 Fe 4i 4.62 .
9 Fe 4i 20 Fe 4i 4.65 .
9 Fe 4i 21 Si 4i 3.94 .
9 Fe 4i 22 Si 4i 2.78 .
9 Fe 4i 23 Si 4i 4.62 .
9 Fe 4i 24 Si 4i 2.46 .
10 Fe 4i 11 Fe 4i 4.65 .
10 Fe 4i 12 Fe 4i 4.64 .
10 Fe 4i 13 Fe 4i 3.91 .
10 Fe 4i 14 Fe 4i 2.80 .
10 Fe 4i 15 Fe 4i 2.44 .
10 Fe 4i 16 Fe 4i 2.44 .
10 Fe 4i 17 Fe 4i 6.20 .
10 Fe 4i 18 Fe 4i 3.93 .
10 Fe 4i 19 Fe 4i 4.65 .
10 Fe 4i 20 Fe 4i 4.62 .
10 Fe 4i 21 Si 4i 2.78 .
10 Fe 4i 22 Si 4i 3.94 .
10 Fe 4i 23 Si 4i 2.46 .
10 Fe 4i 24 Si 4i 4.62 .
11 Fe 4i 12 Fe 4i 2.76 .
11 Fe 4i 13 Fe 4i 2.44 .
11 Fe 4i 14 Fe 4i 2.44 .
11 Fe 4i 15 Fe 4i 2.80 .
11 Fe 4i 16 Fe 4i 3.91 .
11 Fe 4i 17 Fe 4i 4.62 .
11 Fe 4i 18 Fe 4i 4.65 .
11 Fe 4i 19 Fe 4i 3.93 .
11 Fe 4i 20 Fe 4i 6.20 .
11 Fe 4i 21 Si 4i 4.62 .
11 Fe 4i 22 Si 4i 2.46 .
11 Fe 4i 23 Si 4i 3.94 .
11 Fe 4i 24 Si 4i 2.78 .
12 Fe 4i 13 Fe 4i 2.44 .
12 Fe 4i 14 Fe 4i 2.44 .
12 Fe 4i 15 Fe 4i 3.91 .
12 Fe 4i 16 Fe 4i 2.80 .
12 Fe 4i 17 Fe 4i 4.65 .
12 Fe 4i 18 Fe 4i 4.62 .
12 Fe 4i 19 Fe 4i 6.20 .
12 Fe 4i 20 Fe 4i 3.93 .
12 Fe 4i 21 Si 4i 2.46 .
12 Fe 4i 22 Si 4i 4.62 .
12 Fe 4i 23 Si 4i 2.78 .
12 Fe 4i 24 Si 4i 3.94 .
13 Fe 4i 14 Fe 4i 2.78 .
13 Fe 4i 15 Fe 4i 4.64 .
13 Fe 4i 16 Fe 4i 2.44 .
13 Fe 4i 17 Fe 4i 6.20 .
13 Fe 4i 18 Fe 4i 5.53 .
13 Fe 4i 19 Fe 4i 4.63 .
13 Fe 4i 20 Fe 4i 6.06 .
13 Fe 4i 21 Si 4i 2.76 .
13 Fe 4i 22 Si 4i 3.93 .
13 Fe 4i 23 Si 4i 4.64 .
13 Fe 4i 24 Si 4i 2.46 .
14 Fe 4i 15 Fe 4i 2.44 .
14 Fe 4i 16 Fe 4i 4.64 .
14 Fe 4i 17 Fe 4i 5.53 .
14 Fe 4i 18 Fe 4i 6.20 .
14 Fe 4i 19 Fe 4i 6.06 .
14 Fe 4i 20 Fe 4i 4.63 .
14 Fe 4i 21 Si 4i 3.93 .
14 Fe 4i 22 Si 4i 2.76 .
14 Fe 4i 23 Si 4i 2.46 .
14 Fe 4i 24 Si 4i 4.64 .
15 Fe 4i 16 Fe 4i 2.78 .
15 Fe 4i 17 Fe 4i 4.63 .
15 Fe 4i 18 Fe 4i 6.06 .
15 Fe 4i 19 Fe 4i 6.20 .
15 Fe 4i 20 Fe 4i 5.53 .
15 Fe 4i 21 Si 4i 4.64 .
15 Fe 4i 22 Si 4i 2.46 .
15 Fe 4i 23 Si 4i 2.76 .
15 Fe 4i 24 Si 4i 3.93 .
16 Fe 4i 17 Fe 4i 6.06 .
16 Fe 4i 18 Fe 4i 4.63 .
16 Fe 4i 19 Fe 4i 5.53 .
16 Fe 4i 20 Fe 4i 6.20 .
16 Fe 4i 21 Si 4i 2.46 .
16 Fe 4i 22 Si 4i 4.64 .
16 Fe 4i 23 Si 4i 3.93 .
16 Fe 4i 24 Si 4i 2.76 .
17 Fe 4i 18 Fe 4i 2.78 .
17 Fe 4i 19 Fe 4i 4.64 .
17 Fe 4i 20 Fe 4i 2.48 .
17 Fe 4i 21 Si 4i 3.95 .
17 Fe 4i 22 Si 4i 2.76 .
17 Fe 4i 23 Si 4i 4.65 .
17 Fe 4i 24 Si 4i 4.64 .
18 Fe 4i 19 Fe 4i 2.48 .
18 Fe 4i 20 Fe 4i 4.64 .
18 Fe 4i 21 Si 4i 2.76 .
18 Fe 4i 22 Si 4i 3.95 .
18 Fe 4i 23 Si 4i 4.64 .
18 Fe 4i 24 Si 4i 4.65 .
19 Fe 4i 20 Fe 4i 2.78 .
19 Fe 4i 21 Si 4i 4.65 .
19 Fe 4i 22 Si 4i 4.64 .
19 Fe 4i 23 Si 4i 3.95 .
19 Fe 4i 24 Si 4i 2.76 .
20 Fe 4i 21 Si 4i 4.64 .
20 Fe 4i 22 Si 4i 4.65 .
20 Fe 4i 23 Si 4i 2.76 .
20 Fe 4i 24 Si 4i 3.95 .
21 Si 4i 22 Si 4i 6.21 .
21 Si 4i 23 Si 4i 4.64 .
21 Si 4i 24 Si 4i 4.63 .
22 Si 4i 23 Si 4i 4.63 .
22 Si 4i 24 Si 4i 4.64 .
23 Si 4i 24 Si 4i 6.21 .
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
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