Material:

Fe2Si

ID:

MMD-734

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

monoclinic

Space group number

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

6.8230

b (Å)

3.9190

c (Å)

4.8170

α (deg.)

90.000

β (deg.)

90.172

γ (deg.)

90.000

Volume (Å3)

128.803

Density (g/cm3)

7.208

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-362.3 meV/atom

Formation energy above hull

21.3 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

7.97 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.06 MJ/m3 (= -0.05 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.08 MJ/m3 (= -0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.39

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2m 0.171080 0.000000 0.832730 0.66 . .
2 Fe 2m 0.828920 0.000000 0.167270 0.66 . .
3 Fe 2n 0.339410 0.500000 0.160110 0.38 . .
4 Fe 2n 0.660590 0.500000 0.839890 0.38 . .
5 Fe 1g 0.500000 0.000000 0.500000 0.19 . .
6 Fe 1e 0.000000 0.500000 0.500000 1.00 . .
7 Fe 2m 0.833310 0.000000 0.670030 2.50 . .
8 Fe 2m 0.166690 0.000000 0.329970 2.50 . .
9 Si 2n 0.669850 0.500000 0.345080 -0.04 . .
10 Si 2n 0.330150 0.500000 0.654920 -0.04 . .
11 Si 1c 0.500000 0.000000 0.000000 -0.02 . .
12 Si 1b 0.000000 0.500000 0.000000 -0.04 . .
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 2m 2 Fe 2m 2.84 .
1 Fe 2m 3 Fe 2n 2.76 .
1 Fe 2m 4 Fe 2n 3.87 .
1 Fe 2m 5 Fe 1g 2.76 .
1 Fe 2m 6 Fe 1e 2.79 .
1 Fe 2m 7 Fe 2m 2.43 .
1 Fe 2m 8 Fe 2m 2.40 .
1 Fe 2m 9 Si 2n 4.58 .
1 Fe 2m 10 Si 2n 2.40 .
1 Fe 2m 11 Si 1c 2.38 .
1 Fe 2m 12 Si 1b 2.42 .
2 Fe 2m 3 Fe 2n 3.87 .
2 Fe 2m 4 Fe 2n 2.76 .
2 Fe 2m 5 Fe 1g 2.76 .
2 Fe 2m 6 Fe 1e 2.79 .
2 Fe 2m 7 Fe 2m 2.40 .
2 Fe 2m 8 Fe 2m 2.43 .
2 Fe 2m 9 Si 2n 2.40 .
2 Fe 2m 10 Si 2n 4.58 .
2 Fe 2m 11 Si 1c 2.38 .
2 Fe 2m 12 Si 1b 2.42 .
3 Fe 2n 4 Fe 2n 2.68 .
3 Fe 2n 5 Fe 1g 2.78 .
3 Fe 2n 6 Fe 1e 2.84 .
3 Fe 2n 7 Fe 2m 4.56 .
3 Fe 2n 8 Fe 2m 2.43 .
3 Fe 2n 9 Si 2n 2.42 .
3 Fe 2n 10 Si 2n 2.38 .
3 Fe 2n 11 Si 1c 2.37 .
3 Fe 2n 12 Si 1b 2.44 .
4 Fe 2n 5 Fe 1g 2.78 .
4 Fe 2n 6 Fe 1e 2.84 .
4 Fe 2n 7 Fe 2m 2.43 .
4 Fe 2n 8 Fe 2m 4.56 .
4 Fe 2n 9 Si 2n 2.38 .
4 Fe 2n 10 Si 2n 2.42 .
4 Fe 2n 11 Si 1c 2.37 .
4 Fe 2n 12 Si 1b 2.44 .
5 Fe 1g 6 Fe 1e 3.93 .
5 Fe 1g 7 Fe 2m 2.41 .
5 Fe 1g 8 Fe 2m 2.41 .
5 Fe 1g 9 Si 2n 2.40 .
5 Fe 1g 10 Si 2n 2.40 .
5 Fe 1g 11 Si 1c 2.41 .
5 Fe 1g 12 Si 1b 4.61 .
6 Fe 1e 7 Fe 2m 2.41 .
6 Fe 1e 8 Fe 2m 2.41 .
6 Fe 1e 9 Si 2n 2.37 .
6 Fe 1e 10 Si 2n 2.37 .
6 Fe 1e 11 Si 1c 4.61 .
6 Fe 1e 12 Si 1b 2.41 .
7 Fe 2m 8 Fe 2m 2.81 .
7 Fe 2m 9 Si 2n 2.74 .
7 Fe 2m 10 Si 2n 3.92 .
7 Fe 2m 11 Si 1c 2.78 .
7 Fe 2m 12 Si 1b 2.77 .
8 Fe 2m 9 Si 2n 3.92 .
8 Fe 2m 10 Si 2n 2.74 .
8 Fe 2m 11 Si 1c 2.78 .
8 Fe 2m 12 Si 1b 2.77 .
9 Si 2n 10 Si 2n 2.76 .
9 Si 2n 11 Si 1c 2.82 .
9 Si 2n 12 Si 1b 2.80 .
10 Si 2n 11 Si 1c 2.82 .
10 Si 2n 12 Si 1b 2.80 .
11 Si 1c 12 Si 1b 3.93 .
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) = (8, 14, 10) 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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