Material:

Fe3Si

ID:

MMD-746

Explore database:

Compounds with the same formula: Fe3Si (6 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

Fe3Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

5.5324

b (Å)

7.9870

c (Å)

3.9665

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

175.271

Density (g/cm3)

7.413

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-284.4 meV/atom

Formation energy above hull

35.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Si

6 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.64 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.30 MJ/m3 (= -0.33 meV/cell)

Magnetic anisotropy constant, Kb-c

0.28 MJ/m3 (= 0.30 meV/cell)

Magnetic anisotropy constant, Kb-a

0.58 MJ/m3 (= 0.63 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.49

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.000000 0.126030 0.250000 2.46 . .
2 Fe 4c 0.000000 0.873970 0.750000 2.46 . .
3 Fe 4c 0.500000 0.626030 0.250000 2.46 . .
4 Fe 4c 0.500000 0.373970 0.750000 2.46 . .
5 Fe 8g 0.756970 0.379770 0.250000 1.18 . .
6 Fe 8g 0.243030 0.620230 0.750000 1.18 . .
7 Fe 8g 0.243030 0.379770 0.250000 1.18 . .
8 Fe 8g 0.756970 0.620230 0.750000 1.18 . .
9 Fe 8g 0.256970 0.879770 0.250000 1.18 . .
10 Fe 8g 0.743030 0.120230 0.750000 1.18 . .
11 Fe 8g 0.743030 0.879770 0.250000 1.18 . .
12 Fe 8g 0.256970 0.120230 0.750000 1.18 . .
13 Si 4c 0.000000 0.638590 0.250000 -0.07 . .
14 Si 4c 0.000000 0.361410 0.750000 -0.07 . .
15 Si 4c 0.500000 0.138590 0.250000 -0.07 . .
16 Si 4c 0.500000 0.861410 0.750000 -0.07 . .
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 4c 2 Fe 4c 2.83 .
1 Fe 4c 3 Fe 4c 4.86 .
1 Fe 4c 4 Fe 4c 3.94 .
1 Fe 4c 5 Fe 8g 2.43 .
1 Fe 4c 6 Fe 8g 4.62 .
1 Fe 4c 7 Fe 8g 2.43 .
1 Fe 4c 8 Fe 8g 4.62 .
1 Fe 4c 9 Fe 8g 2.43 .
1 Fe 4c 10 Fe 8g 2.44 .
1 Fe 4c 11 Fe 8g 2.43 .
1 Fe 4c 12 Fe 8g 2.44 .
1 Fe 4c 13 Si 4c 3.89 .
1 Fe 4c 14 Si 4c 2.73 .
1 Fe 4c 15 Si 4c 2.77 .
1 Fe 4c 16 Si 4c 4.01 .
2 Fe 4c 3 Fe 4c 3.94 .
2 Fe 4c 4 Fe 4c 4.86 .
2 Fe 4c 5 Fe 8g 4.62 .
2 Fe 4c 6 Fe 8g 2.43 .
2 Fe 4c 7 Fe 8g 4.62 .
2 Fe 4c 8 Fe 8g 2.43 .
2 Fe 4c 9 Fe 8g 2.44 .
2 Fe 4c 10 Fe 8g 2.43 .
2 Fe 4c 11 Fe 8g 2.44 .
2 Fe 4c 12 Fe 8g 2.43 .
2 Fe 4c 13 Si 4c 2.73 .
2 Fe 4c 14 Si 4c 3.89 .
2 Fe 4c 15 Si 4c 4.01 .
2 Fe 4c 16 Si 4c 2.77 .
3 Fe 4c 4 Fe 4c 2.83 .
3 Fe 4c 5 Fe 8g 2.43 .
3 Fe 4c 6 Fe 8g 2.44 .
3 Fe 4c 7 Fe 8g 2.43 .
3 Fe 4c 8 Fe 8g 2.44 .
3 Fe 4c 9 Fe 8g 2.43 .
3 Fe 4c 10 Fe 8g 4.62 .
3 Fe 4c 11 Fe 8g 2.43 .
3 Fe 4c 12 Fe 8g 4.62 .
3 Fe 4c 13 Si 4c 2.77 .
3 Fe 4c 14 Si 4c 4.01 .
3 Fe 4c 15 Si 4c 3.89 .
3 Fe 4c 16 Si 4c 2.73 .
4 Fe 4c 5 Fe 8g 2.44 .
4 Fe 4c 6 Fe 8g 2.43 .
4 Fe 4c 7 Fe 8g 2.44 .
4 Fe 4c 8 Fe 8g 2.43 .
4 Fe 4c 9 Fe 8g 4.62 .
4 Fe 4c 10 Fe 8g 2.43 .
4 Fe 4c 11 Fe 8g 4.62 .
4 Fe 4c 12 Fe 8g 2.43 .
4 Fe 4c 13 Si 4c 4.01 .
4 Fe 4c 14 Si 4c 2.77 .
4 Fe 4c 15 Si 4c 2.73 .
4 Fe 4c 16 Si 4c 3.89 .
5 Fe 8g 6 Fe 8g 3.85 .
5 Fe 8g 7 Fe 8g 2.69 .
5 Fe 8g 8 Fe 8g 2.76 .
5 Fe 8g 9 Fe 8g 4.86 .
5 Fe 8g 10 Fe 8g 2.87 .
5 Fe 8g 11 Fe 8g 3.99 .
5 Fe 8g 12 Fe 8g 3.99 .
5 Fe 8g 13 Si 4c 2.47 .
5 Fe 8g 14 Si 4c 2.40 .
5 Fe 8g 15 Si 4c 2.39 .
5 Fe 8g 16 Si 4c 4.56 .
6 Fe 8g 7 Fe 8g 2.76 .
6 Fe 8g 8 Fe 8g 2.69 .
6 Fe 8g 9 Fe 8g 2.87 .
6 Fe 8g 10 Fe 8g 4.86 .
6 Fe 8g 11 Fe 8g 3.99 .
6 Fe 8g 12 Fe 8g 3.99 .
6 Fe 8g 13 Si 4c 2.40 .
6 Fe 8g 14 Si 4c 2.47 .
6 Fe 8g 15 Si 4c 4.56 .
6 Fe 8g 16 Si 4c 2.39 .
7 Fe 8g 8 Fe 8g 3.85 .
7 Fe 8g 9 Fe 8g 3.99 .
7 Fe 8g 10 Fe 8g 3.99 .
7 Fe 8g 11 Fe 8g 4.86 .
7 Fe 8g 12 Fe 8g 2.87 .
7 Fe 8g 13 Si 4c 2.47 .
7 Fe 8g 14 Si 4c 2.40 .
7 Fe 8g 15 Si 4c 2.39 .
7 Fe 8g 16 Si 4c 4.56 .
8 Fe 8g 9 Fe 8g 3.99 .
8 Fe 8g 10 Fe 8g 3.99 .
8 Fe 8g 11 Fe 8g 2.87 .
8 Fe 8g 12 Fe 8g 4.86 .
8 Fe 8g 13 Si 4c 2.40 .
8 Fe 8g 14 Si 4c 2.47 .
8 Fe 8g 15 Si 4c 4.56 .
8 Fe 8g 16 Si 4c 2.39 .
9 Fe 8g 10 Fe 8g 3.85 .
9 Fe 8g 11 Fe 8g 2.69 .
9 Fe 8g 12 Fe 8g 2.76 .
9 Fe 8g 13 Si 4c 2.39 .
9 Fe 8g 14 Si 4c 4.56 .
9 Fe 8g 15 Si 4c 2.47 .
9 Fe 8g 16 Si 4c 2.40 .
10 Fe 8g 11 Fe 8g 2.76 .
10 Fe 8g 12 Fe 8g 2.69 .
10 Fe 8g 13 Si 4c 4.56 .
10 Fe 8g 14 Si 4c 2.39 .
10 Fe 8g 15 Si 4c 2.40 .
10 Fe 8g 16 Si 4c 2.47 .
11 Fe 8g 12 Fe 8g 3.85 .
11 Fe 8g 13 Si 4c 2.39 .
11 Fe 8g 14 Si 4c 4.56 .
11 Fe 8g 15 Si 4c 2.47 .
11 Fe 8g 16 Si 4c 2.40 .
12 Fe 8g 13 Si 4c 4.56 .
12 Fe 8g 14 Si 4c 2.39 .
12 Fe 8g 15 Si 4c 2.40 .
12 Fe 8g 16 Si 4c 2.47 .
13 Si 4c 14 Si 4c 2.97 .
13 Si 4c 15 Si 4c 4.86 .
13 Si 4c 16 Si 4c 3.84 .
14 Si 4c 15 Si 4c 3.84 .
14 Si 4c 16 Si 4c 4.86 .
15 Si 4c 16 Si 4c 2.97 .
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) = (12, 8, 16) 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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