Material:

Fe2Si

ID:

MMD-732

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

129

Hermann-Mauguin

P4/nmm

Hall

P 4ab 2ab -1ab

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

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.9315

b (Å)

3.9315

c (Å)

8.3530

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

129.110

Density (g/cm3)

7.191

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-373.9 meV/atom

Formation energy above hull

9.7 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

8.54 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.77 T (= 612.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.09 MJ/m3 (= 0.07 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.44

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4f 0.750000 0.250000 0.161280 0.25 . .
2 Fe 4f 0.250000 0.750000 0.838720 0.25 . .
3 Fe 4f 0.250000 0.750000 0.161280 0.25 . .
4 Fe 4f 0.750000 0.250000 0.838720 0.25 . .
5 Fe 2c 0.250000 0.250000 0.666170 2.55 . .
6 Fe 2c 0.750000 0.750000 0.333830 2.55 . .
7 Fe 2b 0.750000 0.250000 0.500000 1.33 . .
8 Fe 2b 0.250000 0.750000 0.500000 1.33 . .
9 Si 2c 0.250000 0.250000 0.332540 -0.03 . .
10 Si 2c 0.750000 0.750000 0.667460 -0.03 . .
11 Si 2c 0.250000 0.250000 0.995900 -0.02 . .
12 Si 2c 0.750000 0.750000 0.004100 -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 4f 2 Fe 4f 3.87 .
1 Fe 4f 3 Fe 4f 2.78 .
1 Fe 4f 4 Fe 4f 2.69 .
1 Fe 4f 5 Fe 2c 4.58 .
1 Fe 4f 6 Fe 2c 2.44 .
1 Fe 4f 7 Fe 2b 2.83 .
1 Fe 4f 8 Fe 2b 3.97 .
1 Fe 4f 9 Si 2c 2.43 .
1 Fe 4f 10 Si 2c 4.57 .
1 Fe 4f 11 Si 2c 2.40 .
1 Fe 4f 12 Si 2c 2.36 .
2 Fe 4f 3 Fe 4f 2.69 .
2 Fe 4f 4 Fe 4f 2.78 .
2 Fe 4f 5 Fe 2c 2.44 .
2 Fe 4f 6 Fe 2c 4.58 .
2 Fe 4f 7 Fe 2b 3.97 .
2 Fe 4f 8 Fe 2b 2.83 .
2 Fe 4f 9 Si 2c 4.57 .
2 Fe 4f 10 Si 2c 2.43 .
2 Fe 4f 11 Si 2c 2.36 .
2 Fe 4f 12 Si 2c 2.40 .
3 Fe 4f 4 Fe 4f 3.87 .
3 Fe 4f 5 Fe 2c 4.58 .
3 Fe 4f 6 Fe 2c 2.44 .
3 Fe 4f 7 Fe 2b 3.97 .
3 Fe 4f 8 Fe 2b 2.83 .
3 Fe 4f 9 Si 2c 2.43 .
3 Fe 4f 10 Si 2c 4.57 .
3 Fe 4f 11 Si 2c 2.40 .
3 Fe 4f 12 Si 2c 2.36 .
4 Fe 4f 5 Fe 2c 2.44 .
4 Fe 4f 6 Fe 2c 4.58 .
4 Fe 4f 7 Fe 2b 2.83 .
4 Fe 4f 8 Fe 2b 3.97 .
4 Fe 4f 9 Si 2c 4.57 .
4 Fe 4f 10 Si 2c 2.43 .
4 Fe 4f 11 Si 2c 2.36 .
4 Fe 4f 12 Si 2c 2.40 .
5 Fe 2c 6 Fe 2c 3.93 .
5 Fe 2c 7 Fe 2b 2.41 .
5 Fe 2c 8 Fe 2b 2.41 .
5 Fe 2c 9 Si 2c 2.79 .
5 Fe 2c 10 Si 2c 2.78 .
5 Fe 2c 11 Si 2c 2.75 .
5 Fe 2c 12 Si 2c 3.96 .
6 Fe 2c 7 Fe 2b 2.41 .
6 Fe 2c 8 Fe 2b 2.41 .
6 Fe 2c 9 Si 2c 2.78 .
6 Fe 2c 10 Si 2c 2.79 .
6 Fe 2c 11 Si 2c 3.96 .
6 Fe 2c 12 Si 2c 2.75 .
7 Fe 2b 8 Fe 2b 2.78 .
7 Fe 2b 9 Si 2c 2.41 .
7 Fe 2b 10 Si 2c 2.41 .
7 Fe 2b 11 Si 2c 4.59 .
7 Fe 2b 12 Si 2c 4.59 .
8 Fe 2b 9 Si 2c 2.41 .
8 Fe 2b 10 Si 2c 2.41 .
8 Fe 2b 11 Si 2c 4.59 .
8 Fe 2b 12 Si 2c 4.59 .
9 Si 2c 10 Si 2c 3.94 .
9 Si 2c 11 Si 2c 2.81 .
9 Si 2c 12 Si 2c 3.91 .
10 Si 2c 11 Si 2c 3.91 .
10 Si 2c 12 Si 2c 2.81 .
11 Si 2c 12 Si 2c 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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