Material:

Fe2Si

ID:

MMD-731

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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

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)

3.9240

b (Å)

11.8373

c (Å)

5.5540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

257.980

Density (g/cm3)

7.198

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-378.0 meV/atom

Formation energy above hull

5.6 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

16.62 μB/cell

Averaged magnetic moment

0.69 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 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 Fe 8f 0.000000 0.836470 0.993410 0.79 . .
2 Fe 8f 0.000000 0.163530 0.006590 0.79 . .
3 Fe 8f 0.000000 0.163530 0.493410 0.79 . .
4 Fe 8f 0.000000 0.836470 0.506590 0.79 . .
5 Fe 8f 0.500000 0.336470 0.993410 0.79 . .
6 Fe 8f 0.500000 0.663530 0.006590 0.79 . .
7 Fe 8f 0.500000 0.663530 0.493410 0.79 . .
8 Fe 8f 0.500000 0.336470 0.506590 0.79 . .
9 Fe 4c 0.000000 0.333240 0.250000 2.54 . .
10 Fe 4c 0.000000 0.666760 0.750000 2.54 . .
11 Fe 4c 0.500000 0.833240 0.250000 2.54 . .
12 Fe 4c 0.500000 0.166760 0.750000 2.54 . .
13 Fe 4b 0.000000 0.500000 0.000000 0.18 . .
14 Fe 4b 0.000000 0.500000 0.500000 0.18 . .
15 Fe 4b 0.500000 0.000000 0.000000 0.18 . .
16 Fe 4b 0.500000 0.000000 0.500000 0.18 . .
17 Si 4c 0.000000 0.995370 0.250000 -0.03 . .
18 Si 4c 0.000000 0.004630 0.750000 -0.03 . .
19 Si 4c 0.500000 0.495370 0.250000 -0.03 . .
20 Si 4c 0.500000 0.504630 0.750000 -0.03 . .
21 Si 4c 0.000000 0.671680 0.250000 -0.03 . .
22 Si 4c 0.000000 0.328320 0.750000 -0.03 . .
23 Si 4c 0.500000 0.171680 0.250000 -0.03 . .
24 Si 4c 0.500000 0.828320 0.750000 -0.03 . .
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 8f 2 Fe 8f 3.87 .
1 Fe 8f 3 Fe 8f 4.76 .
1 Fe 8f 4 Fe 8f 2.70 .
1 Fe 8f 5 Fe 8f 6.24 .
1 Fe 8f 6 Fe 8f 2.84 .
1 Fe 8f 7 Fe 8f 3.97 .
1 Fe 8f 8 Fe 8f 6.80 .
1 Fe 8f 9 Fe 4c 6.05 .
1 Fe 8f 10 Fe 4c 2.42 .
1 Fe 8f 11 Fe 4c 2.43 .
1 Fe 8f 12 Fe 4c 4.58 .
1 Fe 8f 13 Fe 4b 3.98 .
1 Fe 8f 14 Fe 4b 4.83 .
1 Fe 8f 15 Fe 4b 2.76 .
1 Fe 8f 16 Fe 4b 3.89 .
1 Fe 8f 17 Si 4c 2.36 .
1 Fe 8f 18 Si 4c 2.41 .
1 Fe 8f 19 Si 4c 4.71 .
1 Fe 8f 20 Si 4c 4.59 .
1 Fe 8f 21 Si 4c 2.42 .
1 Fe 8f 22 Si 4c 5.98 .
1 Fe 8f 23 Si 4c 4.65 .
1 Fe 8f 24 Si 4c 2.38 .
2 Fe 8f 3 Fe 8f 2.70 .
2 Fe 8f 4 Fe 8f 4.76 .
2 Fe 8f 5 Fe 8f 2.84 .
2 Fe 8f 6 Fe 8f 6.24 .
2 Fe 8f 7 Fe 8f 6.80 .
2 Fe 8f 8 Fe 8f 3.97 .
2 Fe 8f 9 Fe 4c 2.42 .
2 Fe 8f 10 Fe 4c 6.05 .
2 Fe 8f 11 Fe 4c 4.58 .
2 Fe 8f 12 Fe 4c 2.43 .
2 Fe 8f 13 Fe 4b 3.98 .
2 Fe 8f 14 Fe 4b 4.83 .
2 Fe 8f 15 Fe 4b 2.76 .
2 Fe 8f 16 Fe 4b 3.89 .
2 Fe 8f 17 Si 4c 2.41 .
2 Fe 8f 18 Si 4c 2.36 .
2 Fe 8f 19 Si 4c 4.59 .
2 Fe 8f 20 Si 4c 4.71 .
2 Fe 8f 21 Si 4c 5.98 .
2 Fe 8f 22 Si 4c 2.42 .
2 Fe 8f 23 Si 4c 2.38 .
2 Fe 8f 24 Si 4c 4.65 .
3 Fe 8f 4 Fe 8f 3.87 .
3 Fe 8f 5 Fe 8f 3.97 .
3 Fe 8f 6 Fe 8f 6.80 .
3 Fe 8f 7 Fe 8f 6.24 .
3 Fe 8f 8 Fe 8f 2.84 .
3 Fe 8f 9 Fe 4c 2.42 .
3 Fe 8f 10 Fe 4c 6.05 .
3 Fe 8f 11 Fe 4c 4.58 .
3 Fe 8f 12 Fe 4c 2.43 .
3 Fe 8f 13 Fe 4b 4.83 .
3 Fe 8f 14 Fe 4b 3.98 .
3 Fe 8f 15 Fe 4b 3.89 .
3 Fe 8f 16 Fe 4b 2.76 .
3 Fe 8f 17 Si 4c 2.41 .
3 Fe 8f 18 Si 4c 2.36 .
3 Fe 8f 19 Si 4c 4.59 .
3 Fe 8f 20 Si 4c 4.71 .
3 Fe 8f 21 Si 4c 5.98 .
3 Fe 8f 22 Si 4c 2.42 .
3 Fe 8f 23 Si 4c 2.38 .
3 Fe 8f 24 Si 4c 4.65 .
4 Fe 8f 5 Fe 8f 6.80 .
4 Fe 8f 6 Fe 8f 3.97 .
4 Fe 8f 7 Fe 8f 2.84 .
4 Fe 8f 8 Fe 8f 6.24 .
4 Fe 8f 9 Fe 4c 6.05 .
4 Fe 8f 10 Fe 4c 2.42 .
4 Fe 8f 11 Fe 4c 2.43 .
4 Fe 8f 12 Fe 4c 4.58 .
4 Fe 8f 13 Fe 4b 4.83 .
4 Fe 8f 14 Fe 4b 3.98 .
4 Fe 8f 15 Fe 4b 3.89 .
4 Fe 8f 16 Fe 4b 2.76 .
4 Fe 8f 17 Si 4c 2.36 .
4 Fe 8f 18 Si 4c 2.41 .
4 Fe 8f 19 Si 4c 4.71 .
4 Fe 8f 20 Si 4c 4.59 .
4 Fe 8f 21 Si 4c 2.42 .
4 Fe 8f 22 Si 4c 5.98 .
4 Fe 8f 23 Si 4c 4.65 .
4 Fe 8f 24 Si 4c 2.38 .
5 Fe 8f 6 Fe 8f 3.87 .
5 Fe 8f 7 Fe 8f 4.76 .
5 Fe 8f 8 Fe 8f 2.70 .
5 Fe 8f 9 Fe 4c 2.43 .
5 Fe 8f 10 Fe 4c 4.58 .
5 Fe 8f 11 Fe 4c 6.05 .
5 Fe 8f 12 Fe 4c 2.42 .
5 Fe 8f 13 Fe 4b 2.76 .
5 Fe 8f 14 Fe 4b 3.89 .
5 Fe 8f 15 Fe 4b 3.98 .
5 Fe 8f 16 Fe 4b 4.83 .
5 Fe 8f 17 Si 4c 4.71 .
5 Fe 8f 18 Si 4c 4.59 .
5 Fe 8f 19 Si 4c 2.36 .
5 Fe 8f 20 Si 4c 2.41 .
5 Fe 8f 21 Si 4c 4.65 .
5 Fe 8f 22 Si 4c 2.38 .
5 Fe 8f 23 Si 4c 2.42 .
5 Fe 8f 24 Si 4c 5.98 .
6 Fe 8f 7 Fe 8f 2.70 .
6 Fe 8f 8 Fe 8f 4.76 .
6 Fe 8f 9 Fe 4c 4.58 .
6 Fe 8f 10 Fe 4c 2.43 .
6 Fe 8f 11 Fe 4c 2.42 .
6 Fe 8f 12 Fe 4c 6.05 .
6 Fe 8f 13 Fe 4b 2.76 .
6 Fe 8f 14 Fe 4b 3.89 .
6 Fe 8f 15 Fe 4b 3.98 .
6 Fe 8f 16 Fe 4b 4.83 .
6 Fe 8f 17 Si 4c 4.59 .
6 Fe 8f 18 Si 4c 4.71 .
6 Fe 8f 19 Si 4c 2.41 .
6 Fe 8f 20 Si 4c 2.36 .
6 Fe 8f 21 Si 4c 2.38 .
6 Fe 8f 22 Si 4c 4.65 .
6 Fe 8f 23 Si 4c 5.98 .
6 Fe 8f 24 Si 4c 2.42 .
7 Fe 8f 8 Fe 8f 3.87 .
7 Fe 8f 9 Fe 4c 4.58 .
7 Fe 8f 10 Fe 4c 2.43 .
7 Fe 8f 11 Fe 4c 2.42 .
7 Fe 8f 12 Fe 4c 6.05 .
7 Fe 8f 13 Fe 4b 3.89 .
7 Fe 8f 14 Fe 4b 2.76 .
7 Fe 8f 15 Fe 4b 4.83 .
7 Fe 8f 16 Fe 4b 3.98 .
7 Fe 8f 17 Si 4c 4.59 .
7 Fe 8f 18 Si 4c 4.71 .
7 Fe 8f 19 Si 4c 2.41 .
7 Fe 8f 20 Si 4c 2.36 .
7 Fe 8f 21 Si 4c 2.38 .
7 Fe 8f 22 Si 4c 4.65 .
7 Fe 8f 23 Si 4c 5.98 .
7 Fe 8f 24 Si 4c 2.42 .
8 Fe 8f 9 Fe 4c 2.43 .
8 Fe 8f 10 Fe 4c 4.58 .
8 Fe 8f 11 Fe 4c 6.05 .
8 Fe 8f 12 Fe 4c 2.42 .
8 Fe 8f 13 Fe 4b 3.89 .
8 Fe 8f 14 Fe 4b 2.76 .
8 Fe 8f 15 Fe 4b 4.83 .
8 Fe 8f 16 Fe 4b 3.98 .
8 Fe 8f 17 Si 4c 4.71 .
8 Fe 8f 18 Si 4c 4.59 .
8 Fe 8f 19 Si 4c 2.36 .
8 Fe 8f 20 Si 4c 2.41 .
8 Fe 8f 21 Si 4c 4.65 .
8 Fe 8f 22 Si 4c 2.38 .
8 Fe 8f 23 Si 4c 2.42 .
8 Fe 8f 24 Si 4c 5.98 .
9 Fe 4c 10 Fe 4c 4.83 .
9 Fe 4c 11 Fe 4c 6.24 .
9 Fe 4c 12 Fe 4c 3.93 .
9 Fe 4c 13 Fe 4b 2.41 .
9 Fe 4c 14 Fe 4b 2.41 .
9 Fe 4c 15 Fe 4b 4.62 .
9 Fe 4c 16 Fe 4b 4.62 .
9 Fe 4c 17 Si 4c 4.00 .
9 Fe 4c 18 Si 4c 4.78 .
9 Fe 4c 19 Si 4c 2.74 .
9 Fe 4c 20 Si 4c 3.96 .
9 Fe 4c 21 Si 4c 4.01 .
9 Fe 4c 22 Si 4c 2.78 .
9 Fe 4c 23 Si 4c 2.74 .
9 Fe 4c 24 Si 4c 6.78 .
10 Fe 4c 11 Fe 4c 3.93 .
10 Fe 4c 12 Fe 4c 6.24 .
10 Fe 4c 13 Fe 4b 2.41 .
10 Fe 4c 14 Fe 4b 2.41 .
10 Fe 4c 15 Fe 4b 4.62 .
10 Fe 4c 16 Fe 4b 4.62 .
10 Fe 4c 17 Si 4c 4.78 .
10 Fe 4c 18 Si 4c 4.00 .
10 Fe 4c 19 Si 4c 3.96 .
10 Fe 4c 20 Si 4c 2.74 .
10 Fe 4c 21 Si 4c 2.78 .
10 Fe 4c 22 Si 4c 4.01 .
10 Fe 4c 23 Si 4c 6.78 .
10 Fe 4c 24 Si 4c 2.74 .
11 Fe 4c 12 Fe 4c 4.83 .
11 Fe 4c 13 Fe 4b 4.62 .
11 Fe 4c 14 Fe 4b 4.62 .
11 Fe 4c 15 Fe 4b 2.41 .
11 Fe 4c 16 Fe 4b 2.41 .
11 Fe 4c 17 Si 4c 2.74 .
11 Fe 4c 18 Si 4c 3.96 .
11 Fe 4c 19 Si 4c 4.00 .
11 Fe 4c 20 Si 4c 4.78 .
11 Fe 4c 21 Si 4c 2.74 .
11 Fe 4c 22 Si 4c 6.78 .
11 Fe 4c 23 Si 4c 4.01 .
11 Fe 4c 24 Si 4c 2.78 .
12 Fe 4c 13 Fe 4b 4.62 .
12 Fe 4c 14 Fe 4b 4.62 .
12 Fe 4c 15 Fe 4b 2.41 .
12 Fe 4c 16 Fe 4b 2.41 .
12 Fe 4c 17 Si 4c 3.96 .
12 Fe 4c 18 Si 4c 2.74 .
12 Fe 4c 19 Si 4c 4.78 .
12 Fe 4c 20 Si 4c 4.00 .
12 Fe 4c 21 Si 4c 6.78 .
12 Fe 4c 22 Si 4c 2.74 .
12 Fe 4c 23 Si 4c 2.78 .
12 Fe 4c 24 Si 4c 4.01 .
13 Fe 4b 14 Fe 4b 2.78 .
13 Fe 4b 15 Fe 4b 6.24 .
13 Fe 4b 16 Fe 4b 6.83 .
13 Fe 4b 17 Si 4c 6.03 .
13 Fe 4b 18 Si 4c 6.03 .
13 Fe 4b 19 Si 4c 2.40 .
13 Fe 4b 20 Si 4c 2.40 .
13 Fe 4b 21 Si 4c 2.46 .
13 Fe 4b 22 Si 4c 2.46 .
13 Fe 4b 23 Si 4c 4.57 .
13 Fe 4b 24 Si 4c 4.57 .
14 Fe 4b 15 Fe 4b 6.83 .
14 Fe 4b 16 Fe 4b 6.24 .
14 Fe 4b 17 Si 4c 6.03 .
14 Fe 4b 18 Si 4c 6.03 .
14 Fe 4b 19 Si 4c 2.40 .
14 Fe 4b 20 Si 4c 2.40 .
14 Fe 4b 21 Si 4c 2.46 .
14 Fe 4b 22 Si 4c 2.46 .
14 Fe 4b 23 Si 4c 4.57 .
14 Fe 4b 24 Si 4c 4.57 .
15 Fe 4b 16 Fe 4b 2.78 .
15 Fe 4b 17 Si 4c 2.40 .
15 Fe 4b 18 Si 4c 2.40 .
15 Fe 4b 19 Si 4c 6.03 .
15 Fe 4b 20 Si 4c 6.03 .
15 Fe 4b 21 Si 4c 4.57 .
15 Fe 4b 22 Si 4c 4.57 .
15 Fe 4b 23 Si 4c 2.46 .
15 Fe 4b 24 Si 4c 2.46 .
16 Fe 4b 17 Si 4c 2.40 .
16 Fe 4b 18 Si 4c 2.40 .
16 Fe 4b 19 Si 4c 6.03 .
16 Fe 4b 20 Si 4c 6.03 .
16 Fe 4b 21 Si 4c 4.57 .
16 Fe 4b 22 Si 4c 4.57 .
16 Fe 4b 23 Si 4c 2.46 .
16 Fe 4b 24 Si 4c 2.46 .
17 Si 4c 18 Si 4c 2.78 .
17 Si 4c 19 Si 4c 6.24 .
17 Si 4c 20 Si 4c 6.73 .
17 Si 4c 21 Si 4c 3.83 .
17 Si 4c 22 Si 4c 4.82 .
17 Si 4c 23 Si 4c 2.86 .
17 Si 4c 24 Si 4c 3.93 .
18 Si 4c 19 Si 4c 6.73 .
18 Si 4c 20 Si 4c 6.24 .
18 Si 4c 21 Si 4c 4.82 .
18 Si 4c 22 Si 4c 3.83 .
18 Si 4c 23 Si 4c 3.93 .
18 Si 4c 24 Si 4c 2.86 .
19 Si 4c 20 Si 4c 2.78 .
19 Si 4c 21 Si 4c 2.86 .
19 Si 4c 22 Si 4c 3.93 .
19 Si 4c 23 Si 4c 3.83 .
19 Si 4c 24 Si 4c 4.82 .
20 Si 4c 21 Si 4c 3.93 .
20 Si 4c 22 Si 4c 2.86 .
20 Si 4c 23 Si 4c 4.82 .
20 Si 4c 24 Si 4c 3.83 .
21 Si 4c 22 Si 4c 4.92 .
21 Si 4c 23 Si 4c 6.24 .
21 Si 4c 24 Si 4c 3.87 .
22 Si 4c 23 Si 4c 3.87 .
22 Si 4c 24 Si 4c 6.24 .
23 Si 4c 24 Si 4c 4.92 .
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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