Material:

FeSi

ID:

MMD-740

Explore database:

Compounds with the same formula: FeSi (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

FeSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

AGA search

Lattice parameters:

a (Å)

8.4177

b (Å)

2.7005

c (Å)

4.0000

α (deg.)

90.000

β (deg.)

107.050

γ (deg.)

90.000

Volume (Å3)

86.932

Density (g/cm3)

6.413

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-419.6 meV/atom

Formation energy above hull

91.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeSi

4 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.120030 0.000000 0.801530 0.00 . .
2 Fe 4i 0.879970 0.000000 0.198470 0.00 . .
3 Fe 4i 0.620030 0.500000 0.801530 0.00 . .
4 Fe 4i 0.379970 0.500000 0.198470 0.00 . .
5 Si 4i 0.377520 0.000000 0.692830 -0.00 . .
6 Si 4i 0.622480 0.000000 0.307170 -0.00 . .
7 Si 4i 0.877520 0.500000 0.692830 -0.00 . .
8 Si 4i 0.122480 0.500000 0.307170 -0.00 . .
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 2.65 .
1 Fe 4i 3 Fe 4i 4.42 .
1 Fe 4i 4 Fe 4i 2.66 .
1 Fe 4i 5 Si 4i 2.33 .
1 Fe 4i 6 Si 4i 4.07 .
1 Fe 4i 7 Si 4i 2.38 .
1 Fe 4i 8 Si 4i 2.40 .
2 Fe 4i 3 Fe 4i 2.66 .
2 Fe 4i 4 Fe 4i 4.42 .
2 Fe 4i 5 Si 4i 4.07 .
2 Fe 4i 6 Si 4i 2.33 .
2 Fe 4i 7 Si 4i 2.40 .
2 Fe 4i 8 Si 4i 2.38 .
3 Fe 4i 4 Fe 4i 2.65 .
3 Fe 4i 5 Si 4i 2.38 .
3 Fe 4i 6 Si 4i 2.40 .
3 Fe 4i 7 Si 4i 2.33 .
3 Fe 4i 8 Si 4i 4.07 .
4 Fe 4i 5 Si 4i 2.40 .
4 Fe 4i 6 Si 4i 2.38 .
4 Fe 4i 7 Si 4i 4.07 .
4 Fe 4i 8 Si 4i 2.33 .
5 Si 4i 6 Si 4i 2.71 .
5 Si 4i 7 Si 4i 4.42 .
5 Si 4i 8 Si 4i 2.62 .
6 Si 4i 7 Si 4i 2.62 .
6 Si 4i 8 Si 4i 4.42 .
7 Si 4i 8 Si 4i 2.71 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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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