Material:

Fe2Si

ID:

MMD-1146

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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

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)

2.7972

b (Å)

2.7972

c (Å)

8.3317

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

65.189

Density (g/cm3)

7.121

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-316.5 meV/atom

Formation energy above hull

67.2 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

4.55 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.81 T (= 644.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.30 MJ/m3 (= 0.53 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.57

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2g 0.000000 0.000000 0.826166 1.09 . .
2 Fe 2g 0.000000 0.000000 0.173834 1.09 . .
3 Fe 1b 0.000000 0.000000 0.500000 -0.15 . .
4 Fe 1c 0.500000 0.500000 0.000000 2.67 . .
5 Si 2h 0.500000 0.500000 0.331949 -0.02 . .
6 Si 2h 0.500000 0.500000 0.668051 -0.02 . .
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 2g 2 Fe 2g 2.90 .
1 Fe 2g 3 Fe 1b 2.72 .
1 Fe 2g 4 Fe 1c 2.45 .
1 Fe 2g 5 Si 2h 4.57 .
1 Fe 2g 6 Si 2h 2.38 .
2 Fe 2g 3 Fe 1b 2.72 .
2 Fe 2g 4 Fe 1c 2.45 .
2 Fe 2g 5 Si 2h 2.38 .
2 Fe 2g 6 Si 2h 4.57 .
3 Fe 1b 4 Fe 1c 4.61 .
3 Fe 1b 5 Si 2h 2.42 .
3 Fe 1b 6 Si 2h 2.42 .
4 Fe 1c 5 Si 2h 2.77 .
4 Fe 1c 6 Si 2h 2.77 .
5 Si 2h 6 Si 2h 2.80 .
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) = (22, 22, 8) 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-1225186
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