Material:

Fe2Si

ID:

MMD-722

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

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.9250

b (Å)

3.9250

c (Å)

8.3750

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

129.022

Density (g/cm3)

7.196

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-361.0 meV/atom

Formation energy above hull

22.7 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

8.27 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 anisotropy constant, Ka-c

-0.13 MJ/m3 (= -0.10 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.54

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2f 0.000000 0.500000 0.000000 1.15 . .
2 Fe 2f 0.500000 0.000000 0.000000 1.15 . .
3 Fe 4i 0.000000 0.500000 0.338590 0.30 . .
4 Fe 4i 0.000000 0.500000 0.661410 0.30 . .
5 Fe 4i 0.500000 0.000000 0.338590 0.30 . .
6 Fe 4i 0.500000 0.000000 0.661410 0.30 . .
7 Fe 2g 0.000000 0.000000 0.166660 2.52 . .
8 Fe 2g 0.000000 0.000000 0.833340 2.52 . .
9 Si 2h 0.500000 0.500000 0.169180 -0.04 . .
10 Si 2h 0.500000 0.500000 0.830820 -0.04 . .
11 Si 1d 0.500000 0.500000 0.500000 -0.03 . .
12 Si 1b 0.000000 0.000000 0.500000 -0.01 . .
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 2f 2 Fe 2f 2.78 .
1 Fe 2f 3 Fe 4i 2.84 .
1 Fe 2f 4 Fe 4i 2.84 .
1 Fe 2f 5 Fe 4i 3.97 .
1 Fe 2f 6 Fe 4i 3.97 .
1 Fe 2f 7 Fe 2g 2.41 .
1 Fe 2f 8 Fe 2g 2.41 .
1 Fe 2f 9 Si 2h 2.42 .
1 Fe 2f 10 Si 2h 2.42 .
1 Fe 2f 11 Si 1d 4.62 .
1 Fe 2f 12 Si 1b 4.62 .
2 Fe 2f 3 Fe 4i 3.97 .
2 Fe 2f 4 Fe 4i 3.97 .
2 Fe 2f 5 Fe 4i 2.84 .
2 Fe 2f 6 Fe 4i 2.84 .
2 Fe 2f 7 Fe 2g 2.41 .
2 Fe 2f 8 Fe 2g 2.41 .
2 Fe 2f 9 Si 2h 2.42 .
2 Fe 2f 10 Si 2h 2.42 .
2 Fe 2f 11 Si 1d 4.62 .
2 Fe 2f 12 Si 1b 4.62 .
3 Fe 4i 4 Fe 4i 2.70 .
3 Fe 4i 5 Fe 4i 2.78 .
3 Fe 4i 6 Fe 4i 3.87 .
3 Fe 4i 7 Fe 2g 2.43 .
3 Fe 4i 8 Fe 2g 4.58 .
3 Fe 4i 9 Si 2h 2.42 .
3 Fe 4i 10 Si 2h 4.57 .
3 Fe 4i 11 Si 1d 2.38 .
3 Fe 4i 12 Si 1b 2.38 .
4 Fe 4i 5 Fe 4i 3.87 .
4 Fe 4i 6 Fe 4i 2.78 .
4 Fe 4i 7 Fe 2g 4.58 .
4 Fe 4i 8 Fe 2g 2.43 .
4 Fe 4i 9 Si 2h 4.57 .
4 Fe 4i 10 Si 2h 2.42 .
4 Fe 4i 11 Si 1d 2.38 .
4 Fe 4i 12 Si 1b 2.38 .
5 Fe 4i 6 Fe 4i 2.70 .
5 Fe 4i 7 Fe 2g 2.43 .
5 Fe 4i 8 Fe 2g 4.58 .
5 Fe 4i 9 Si 2h 2.42 .
5 Fe 4i 10 Si 2h 4.57 .
5 Fe 4i 11 Si 1d 2.38 .
5 Fe 4i 12 Si 1b 2.38 .
6 Fe 4i 7 Fe 2g 4.58 .
6 Fe 4i 8 Fe 2g 2.43 .
6 Fe 4i 9 Si 2h 4.57 .
6 Fe 4i 10 Si 2h 2.42 .
6 Fe 4i 11 Si 1d 2.38 .
6 Fe 4i 12 Si 1b 2.38 .
7 Fe 2g 8 Fe 2g 2.79 .
7 Fe 2g 9 Si 2h 2.78 .
7 Fe 2g 10 Si 2h 3.95 .
7 Fe 2g 11 Si 1d 3.94 .
7 Fe 2g 12 Si 1b 2.79 .
8 Fe 2g 9 Si 2h 3.95 .
8 Fe 2g 10 Si 2h 2.78 .
8 Fe 2g 11 Si 1d 3.94 .
8 Fe 2g 12 Si 1b 2.79 .
9 Si 2h 10 Si 2h 2.83 .
9 Si 2h 11 Si 1d 2.77 .
9 Si 2h 12 Si 1b 3.92 .
10 Si 2h 11 Si 1d 2.77 .
10 Si 2h 12 Si 1b 3.92 .
11 Si 1d 12 Si 1b 2.78 .
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) = (16, 16, 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

J. App. Phys. 124, 073901 (2018). DOI: 10.1063/1.5036992
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