Material:

Fe2Si

ID:

MMD-733

Explore database:

Compounds with the same formula: Fe2Si (8 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

Fe2Si

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

7.8796

b (Å)

5.5640

c (Å)

6.2200

α (deg.)

90.000

β (deg.)

108.897

γ (deg.)

90.000

Volume (Å3)

257.997

Density (g/cm3)

7.197

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-362.9 meV/atom

Formation energy above hull

20.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2Si

8 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.29 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 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 8j 0.665420 0.252880 0.171070 0.66 . .
2 Fe 8j 0.334580 0.747120 0.828930 0.66 . .
3 Fe 8j 0.334580 0.252880 0.828930 0.66 . .
4 Fe 8j 0.665420 0.747120 0.171070 0.66 . .
5 Fe 8j 0.165420 0.752880 0.171070 0.66 . .
6 Fe 8j 0.834580 0.247120 0.828930 0.66 . .
7 Fe 8j 0.834580 0.752880 0.828930 0.66 . .
8 Fe 8j 0.165420 0.247120 0.171070 0.66 . .
9 Fe 4i 0.415660 0.000000 0.167300 2.52 . .
10 Fe 4i 0.584340 0.000000 0.832700 2.52 . .
11 Fe 4i 0.915660 0.500000 0.167300 2.52 . .
12 Fe 4i 0.084340 0.500000 0.832700 2.52 . .
13 Fe 4h -0.000000 0.761300 0.500000 0.38 . .
14 Fe 4h -0.000000 0.238700 0.500000 0.38 . .
15 Fe 4h 0.500000 0.261300 0.500000 0.38 . .
16 Fe 4h 0.500000 0.738700 0.500000 0.38 . .
17 Si 4i 0.090050 0.000000 0.838120 -0.03 . .
18 Si 4i 0.909950 0.000000 0.161880 -0.03 . .
19 Si 4i 0.590050 0.500000 0.838120 -0.03 . .
20 Si 4i 0.409950 0.500000 0.161880 -0.03 . .
21 Si 4i 0.739680 0.000000 0.498820 -0.04 . .
22 Si 4i 0.260320 0.000000 0.501180 -0.04 . .
23 Si 4i 0.239680 0.500000 0.498820 -0.04 . .
24 Si 4i 0.760320 0.500000 0.501180 -0.04 . .
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 8j 2 Fe 8j 3.91 .
1 Fe 8j 3 Fe 8j 2.78 .
1 Fe 8j 4 Fe 8j 2.75 .
1 Fe 8j 5 Fe 8j 4.82 .
1 Fe 8j 6 Fe 8j 2.85 .
1 Fe 8j 7 Fe 8j 3.99 .
1 Fe 8j 8 Fe 8j 3.94 .
1 Fe 8j 9 Fe 4i 2.41 .
1 Fe 8j 10 Fe 4i 2.44 .
1 Fe 8j 11 Fe 4i 2.41 .
1 Fe 8j 12 Fe 4i 4.57 .
1 Fe 8j 13 Fe 4h 3.89 .
1 Fe 8j 14 Fe 4h 2.77 .
1 Fe 8j 15 Fe 4h 2.76 .
1 Fe 8j 16 Fe 4h 3.86 .
1 Fe 8j 17 Si 4i 4.55 .
1 Fe 8j 18 Si 4i 2.40 .
1 Fe 8j 19 Si 4i 2.39 .
1 Fe 8j 20 Si 4i 2.42 .
1 Fe 8j 21 Si 4i 2.39 .
1 Fe 8j 22 Si 4i 4.54 .
1 Fe 8j 23 Si 4i 4.53 .
1 Fe 8j 24 Si 4i 2.38 .
2 Fe 8j 3 Fe 8j 2.75 .
2 Fe 8j 4 Fe 8j 2.78 .
2 Fe 8j 5 Fe 8j 2.85 .
2 Fe 8j 6 Fe 8j 4.82 .
2 Fe 8j 7 Fe 8j 3.94 .
2 Fe 8j 8 Fe 8j 3.99 .
2 Fe 8j 9 Fe 4i 2.44 .
2 Fe 8j 10 Fe 4i 2.41 .
2 Fe 8j 11 Fe 4i 4.57 .
2 Fe 8j 12 Fe 4i 2.41 .
2 Fe 8j 13 Fe 4h 2.77 .
2 Fe 8j 14 Fe 4h 3.89 .
2 Fe 8j 15 Fe 4h 3.86 .
2 Fe 8j 16 Fe 4h 2.76 .
2 Fe 8j 17 Si 4i 2.40 .
2 Fe 8j 18 Si 4i 4.55 .
2 Fe 8j 19 Si 4i 2.42 .
2 Fe 8j 20 Si 4i 2.39 .
2 Fe 8j 21 Si 4i 4.54 .
2 Fe 8j 22 Si 4i 2.39 .
2 Fe 8j 23 Si 4i 2.38 .
2 Fe 8j 24 Si 4i 4.53 .
3 Fe 8j 4 Fe 8j 3.91 .
3 Fe 8j 5 Fe 8j 3.99 .
3 Fe 8j 6 Fe 8j 3.94 .
3 Fe 8j 7 Fe 8j 4.82 .
3 Fe 8j 8 Fe 8j 2.85 .
3 Fe 8j 9 Fe 4i 2.44 .
3 Fe 8j 10 Fe 4i 2.41 .
3 Fe 8j 11 Fe 4i 4.57 .
3 Fe 8j 12 Fe 4i 2.41 .
3 Fe 8j 13 Fe 4h 3.89 .
3 Fe 8j 14 Fe 4h 2.77 .
3 Fe 8j 15 Fe 4h 2.76 .
3 Fe 8j 16 Fe 4h 3.86 .
3 Fe 8j 17 Si 4i 2.40 .
3 Fe 8j 18 Si 4i 4.55 .
3 Fe 8j 19 Si 4i 2.42 .
3 Fe 8j 20 Si 4i 2.39 .
3 Fe 8j 21 Si 4i 4.54 .
3 Fe 8j 22 Si 4i 2.39 .
3 Fe 8j 23 Si 4i 2.38 .
3 Fe 8j 24 Si 4i 4.53 .
4 Fe 8j 5 Fe 8j 3.94 .
4 Fe 8j 6 Fe 8j 3.99 .
4 Fe 8j 7 Fe 8j 2.85 .
4 Fe 8j 8 Fe 8j 4.82 .
4 Fe 8j 9 Fe 4i 2.41 .
4 Fe 8j 10 Fe 4i 2.44 .
4 Fe 8j 11 Fe 4i 2.41 .
4 Fe 8j 12 Fe 4i 4.57 .
4 Fe 8j 13 Fe 4h 2.77 .
4 Fe 8j 14 Fe 4h 3.89 .
4 Fe 8j 15 Fe 4h 3.86 .
4 Fe 8j 16 Fe 4h 2.76 .
4 Fe 8j 17 Si 4i 4.55 .
4 Fe 8j 18 Si 4i 2.40 .
4 Fe 8j 19 Si 4i 2.39 .
4 Fe 8j 20 Si 4i 2.42 .
4 Fe 8j 21 Si 4i 2.39 .
4 Fe 8j 22 Si 4i 4.54 .
4 Fe 8j 23 Si 4i 4.53 .
4 Fe 8j 24 Si 4i 2.38 .
5 Fe 8j 6 Fe 8j 3.91 .
5 Fe 8j 7 Fe 8j 2.78 .
5 Fe 8j 8 Fe 8j 2.75 .
5 Fe 8j 9 Fe 4i 2.41 .
5 Fe 8j 10 Fe 4i 4.57 .
5 Fe 8j 11 Fe 4i 2.41 .
5 Fe 8j 12 Fe 4i 2.44 .
5 Fe 8j 13 Fe 4h 2.76 .
5 Fe 8j 14 Fe 4h 3.86 .
5 Fe 8j 15 Fe 4h 3.89 .
5 Fe 8j 16 Fe 4h 2.77 .
5 Fe 8j 17 Si 4i 2.39 .
5 Fe 8j 18 Si 4i 2.42 .
5 Fe 8j 19 Si 4i 4.55 .
5 Fe 8j 20 Si 4i 2.40 .
5 Fe 8j 21 Si 4i 4.53 .
5 Fe 8j 22 Si 4i 2.38 .
5 Fe 8j 23 Si 4i 2.39 .
5 Fe 8j 24 Si 4i 4.54 .
6 Fe 8j 7 Fe 8j 2.75 .
6 Fe 8j 8 Fe 8j 2.78 .
6 Fe 8j 9 Fe 4i 4.57 .
6 Fe 8j 10 Fe 4i 2.41 .
6 Fe 8j 11 Fe 4i 2.44 .
6 Fe 8j 12 Fe 4i 2.41 .
6 Fe 8j 13 Fe 4h 3.86 .
6 Fe 8j 14 Fe 4h 2.76 .
6 Fe 8j 15 Fe 4h 2.77 .
6 Fe 8j 16 Fe 4h 3.89 .
6 Fe 8j 17 Si 4i 2.42 .
6 Fe 8j 18 Si 4i 2.39 .
6 Fe 8j 19 Si 4i 2.40 .
6 Fe 8j 20 Si 4i 4.55 .
6 Fe 8j 21 Si 4i 2.38 .
6 Fe 8j 22 Si 4i 4.53 .
6 Fe 8j 23 Si 4i 4.54 .
6 Fe 8j 24 Si 4i 2.39 .
7 Fe 8j 8 Fe 8j 3.91 .
7 Fe 8j 9 Fe 4i 4.57 .
7 Fe 8j 10 Fe 4i 2.41 .
7 Fe 8j 11 Fe 4i 2.44 .
7 Fe 8j 12 Fe 4i 2.41 .
7 Fe 8j 13 Fe 4h 2.76 .
7 Fe 8j 14 Fe 4h 3.86 .
7 Fe 8j 15 Fe 4h 3.89 .
7 Fe 8j 16 Fe 4h 2.77 .
7 Fe 8j 17 Si 4i 2.42 .
7 Fe 8j 18 Si 4i 2.39 .
7 Fe 8j 19 Si 4i 2.40 .
7 Fe 8j 20 Si 4i 4.55 .
7 Fe 8j 21 Si 4i 2.38 .
7 Fe 8j 22 Si 4i 4.53 .
7 Fe 8j 23 Si 4i 4.54 .
7 Fe 8j 24 Si 4i 2.39 .
8 Fe 8j 9 Fe 4i 2.41 .
8 Fe 8j 10 Fe 4i 4.57 .
8 Fe 8j 11 Fe 4i 2.41 .
8 Fe 8j 12 Fe 4i 2.44 .
8 Fe 8j 13 Fe 4h 3.86 .
8 Fe 8j 14 Fe 4h 2.76 .
8 Fe 8j 15 Fe 4h 2.77 .
8 Fe 8j 16 Fe 4h 3.89 .
8 Fe 8j 17 Si 4i 2.39 .
8 Fe 8j 18 Si 4i 2.42 .
8 Fe 8j 19 Si 4i 4.55 .
8 Fe 8j 20 Si 4i 2.40 .
8 Fe 8j 21 Si 4i 4.53 .
8 Fe 8j 22 Si 4i 2.38 .
8 Fe 8j 23 Si 4i 2.39 .
8 Fe 8j 24 Si 4i 4.54 .
9 Fe 4i 10 Fe 4i 2.81 .
9 Fe 4i 11 Fe 4i 4.82 .
9 Fe 4i 12 Fe 4i 3.92 .
9 Fe 4i 13 Fe 4h 4.57 .
9 Fe 4i 14 Fe 4h 4.57 .
9 Fe 4i 15 Fe 4h 2.44 .
9 Fe 4i 16 Fe 4h 2.44 .
9 Fe 4i 17 Si 4i 2.72 .
9 Fe 4i 18 Si 4i 3.91 .
9 Fe 4i 19 Si 4i 3.96 .
9 Fe 4i 20 Si 4i 2.78 .
9 Fe 4i 21 Si 4i 2.71 .
9 Fe 4i 22 Si 4i 2.73 .
9 Fe 4i 23 Si 4i 3.97 .
9 Fe 4i 24 Si 4i 3.97 .
10 Fe 4i 11 Fe 4i 3.92 .
10 Fe 4i 12 Fe 4i 4.82 .
10 Fe 4i 13 Fe 4h 4.57 .
10 Fe 4i 14 Fe 4h 4.57 .
10 Fe 4i 15 Fe 4h 2.44 .
10 Fe 4i 16 Fe 4h 2.44 .
10 Fe 4i 17 Si 4i 3.91 .
10 Fe 4i 18 Si 4i 2.72 .
10 Fe 4i 19 Si 4i 2.78 .
10 Fe 4i 20 Si 4i 3.96 .
10 Fe 4i 21 Si 4i 2.73 .
10 Fe 4i 22 Si 4i 2.71 .
10 Fe 4i 23 Si 4i 3.97 .
10 Fe 4i 24 Si 4i 3.97 .
11 Fe 4i 12 Fe 4i 2.81 .
11 Fe 4i 13 Fe 4h 2.44 .
11 Fe 4i 14 Fe 4h 2.44 .
11 Fe 4i 15 Fe 4h 4.57 .
11 Fe 4i 16 Fe 4h 4.57 .
11 Fe 4i 17 Si 4i 3.96 .
11 Fe 4i 18 Si 4i 2.78 .
11 Fe 4i 19 Si 4i 2.72 .
11 Fe 4i 20 Si 4i 3.91 .
11 Fe 4i 21 Si 4i 3.97 .
11 Fe 4i 22 Si 4i 3.97 .
11 Fe 4i 23 Si 4i 2.71 .
11 Fe 4i 24 Si 4i 2.73 .
12 Fe 4i 13 Fe 4h 2.44 .
12 Fe 4i 14 Fe 4h 2.44 .
12 Fe 4i 15 Fe 4h 4.57 .
12 Fe 4i 16 Fe 4h 4.57 .
12 Fe 4i 17 Si 4i 2.78 .
12 Fe 4i 18 Si 4i 3.96 .
12 Fe 4i 19 Si 4i 3.91 .
12 Fe 4i 20 Si 4i 2.72 .
12 Fe 4i 21 Si 4i 3.97 .
12 Fe 4i 22 Si 4i 3.97 .
12 Fe 4i 23 Si 4i 2.73 .
12 Fe 4i 24 Si 4i 2.71 .
13 Fe 4h 14 Fe 4h 2.66 .
13 Fe 4h 15 Fe 4h 4.82 .
13 Fe 4h 16 Fe 4h 3.94 .
13 Fe 4h 17 Si 4i 2.39 .
13 Fe 4h 18 Si 4i 2.39 .
13 Fe 4h 19 Si 4i 4.57 .
13 Fe 4h 20 Si 4i 4.57 .
13 Fe 4h 21 Si 4i 2.44 .
13 Fe 4h 22 Si 4i 2.44 .
13 Fe 4h 23 Si 4i 2.39 .
13 Fe 4h 24 Si 4i 2.39 .
14 Fe 4h 15 Fe 4h 3.94 .
14 Fe 4h 16 Fe 4h 4.82 .
14 Fe 4h 17 Si 4i 2.39 .
14 Fe 4h 18 Si 4i 2.39 .
14 Fe 4h 19 Si 4i 4.57 .
14 Fe 4h 20 Si 4i 4.57 .
14 Fe 4h 21 Si 4i 2.44 .
14 Fe 4h 22 Si 4i 2.44 .
14 Fe 4h 23 Si 4i 2.39 .
14 Fe 4h 24 Si 4i 2.39 .
15 Fe 4h 16 Fe 4h 2.66 .
15 Fe 4h 17 Si 4i 4.57 .
15 Fe 4h 18 Si 4i 4.57 .
15 Fe 4h 19 Si 4i 2.39 .
15 Fe 4h 20 Si 4i 2.39 .
15 Fe 4h 21 Si 4i 2.39 .
15 Fe 4h 22 Si 4i 2.39 .
15 Fe 4h 23 Si 4i 2.44 .
15 Fe 4h 24 Si 4i 2.44 .
16 Fe 4h 17 Si 4i 4.57 .
16 Fe 4h 18 Si 4i 4.57 .
16 Fe 4h 19 Si 4i 2.39 .
16 Fe 4h 20 Si 4i 2.39 .
16 Fe 4h 21 Si 4i 2.39 .
16 Fe 4h 22 Si 4i 2.39 .
16 Fe 4h 23 Si 4i 2.44 .
16 Fe 4h 24 Si 4i 2.44 .
17 Si 4i 18 Si 4i 2.81 .
17 Si 4i 19 Si 4i 4.82 .
17 Si 4i 20 Si 4i 3.85 .
17 Si 4i 21 Si 4i 2.88 .
17 Si 4i 22 Si 4i 2.83 .
17 Si 4i 23 Si 4i 3.90 .
17 Si 4i 24 Si 4i 3.92 .
18 Si 4i 19 Si 4i 3.85 .
18 Si 4i 20 Si 4i 4.82 .
18 Si 4i 21 Si 4i 2.83 .
18 Si 4i 22 Si 4i 2.88 .
18 Si 4i 23 Si 4i 3.92 .
18 Si 4i 24 Si 4i 3.90 .
19 Si 4i 20 Si 4i 2.81 .
19 Si 4i 21 Si 4i 3.90 .
19 Si 4i 22 Si 4i 3.92 .
19 Si 4i 23 Si 4i 2.88 .
19 Si 4i 24 Si 4i 2.83 .
20 Si 4i 21 Si 4i 3.92 .
20 Si 4i 22 Si 4i 3.90 .
20 Si 4i 23 Si 4i 2.83 .
20 Si 4i 24 Si 4i 2.88 .
21 Si 4i 22 Si 4i 3.78 .
21 Si 4i 23 Si 4i 4.82 .
21 Si 4i 24 Si 4i 2.79 .
22 Si 4i 23 Si 4i 2.79 .
22 Si 4i 24 Si 4i 4.82 .
23 Si 4i 24 Si 4i 3.78 .
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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