Material:

Fe2Si

ID:

MMD-1205

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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Fe2Si

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.9294

b (Å)

3.9294

c (Å)

4.8397

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

64.715

Density (g/cm3)

7.173

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-379.7 meV/atom

Formation energy above hull

4.0 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

4.07 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.69 MJ/m3 (= -0.28 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.27

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2d 0.333333 0.666667 0.679039 0.74 . .
2 Fe 2d 0.666667 0.333333 0.320961 0.74 . .
3 Fe 1b 0.000000 0.000000 0.500000 2.55 . .
4 Fe 1a 0.000000 0.000000 0.000000 0.17 . .
5 Si 2d 0.666667 0.333333 0.818682 -0.03 . .
6 Si 2d 0.333333 0.666667 0.181318 -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 2d 2 Fe 2d 2.85 .
1 Fe 2d 3 Fe 1b 2.43 .
1 Fe 2d 4 Fe 1a 2.75 .
1 Fe 2d 5 Si 2d 2.37 .
1 Fe 2d 6 Si 2d 2.41 .
2 Fe 2d 3 Fe 1b 2.43 .
2 Fe 2d 4 Fe 1a 2.75 .
2 Fe 2d 5 Si 2d 2.41 .
2 Fe 2d 6 Si 2d 2.37 .
3 Fe 1b 4 Fe 1a 2.42 .
3 Fe 1b 5 Si 2d 2.74 .
3 Fe 1b 6 Si 2d 2.74 .
4 Fe 1a 5 Si 2d 2.43 .
4 Fe 1a 6 Si 2d 2.43 .
5 Si 2d 6 Si 2d 2.87 .
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) = (18, 18, 12) 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

Materials Project: mp-22787
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