Material:

Fe3Si2

ID:

MMD-723

Explore database:

Compounds with the same formula: Fe3Si2 (4 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

83

Hermann-Mauguin

P4/m

Hall

-P 4

Point group

4/m

Structure data:

Normalized formula

Fe3Si2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

6.1973

b (Å)

6.1973

c (Å)

2.7713

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

106.433

Density (g/cm3)

6.980

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-401.7 meV/atom

Formation energy above hull

33.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Si2

4 entries found

Compounds with the same elements: Fe-Si

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.23 μB/cell

Averaged magnetic moment

0.42 μB/atom

Magnetic polarization, Js = μ0Ms

0.46 T (= 366.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.21 MJ/m3 (= 0.14 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.13

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4j 0.691340 0.896910 0.000000 0.44 . .
2 Fe 4j 0.308660 0.103090 0.000000 0.44 . .
3 Fe 4j 0.103090 0.691340 0.000000 0.44 . .
4 Fe 4j 0.896910 0.308660 0.000000 0.44 . .
5 Fe 1c 0.500000 0.500000 0.000000 -0.10 . .
6 Fe 1b 0.000000 0.000000 0.500000 2.73 . .
7 Si 4k 0.799770 0.606250 0.500000 -0.02 . .
8 Si 4k 0.200230 0.393750 0.500000 -0.02 . .
9 Si 4k 0.393750 0.799770 0.500000 -0.02 . .
10 Si 4k 0.606250 0.200230 0.500000 -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 4j 2 Fe 4j 2.69 .
1 Fe 4j 3 Fe 4j 2.85 .
1 Fe 4j 4 Fe 4j 2.85 .
1 Fe 4j 5 Fe 1c 2.73 .
1 Fe 4j 6 Fe 1b 2.45 .
1 Fe 4j 7 Si 4k 2.37 .
1 Fe 4j 8 Si 4k 4.55 .
1 Fe 4j 9 Si 4k 2.38 .
1 Fe 4j 10 Si 4k 2.39 .
2 Fe 4j 3 Fe 4j 2.85 .
2 Fe 4j 4 Fe 4j 2.85 .
2 Fe 4j 5 Fe 1c 2.73 .
2 Fe 4j 6 Fe 1b 2.45 .
2 Fe 4j 7 Si 4k 4.55 .
2 Fe 4j 8 Si 4k 2.37 .
2 Fe 4j 9 Si 4k 2.39 .
2 Fe 4j 10 Si 4k 2.38 .
3 Fe 4j 4 Fe 4j 2.69 .
3 Fe 4j 5 Fe 1c 2.73 .
3 Fe 4j 6 Fe 1b 2.45 .
3 Fe 4j 7 Si 4k 2.39 .
3 Fe 4j 8 Si 4k 2.38 .
3 Fe 4j 9 Si 4k 2.37 .
3 Fe 4j 10 Si 4k 4.55 .
4 Fe 4j 5 Fe 1c 2.73 .
4 Fe 4j 6 Fe 1b 2.45 .
4 Fe 4j 7 Si 4k 2.38 .
4 Fe 4j 8 Si 4k 2.39 .
4 Fe 4j 9 Si 4k 4.55 .
4 Fe 4j 10 Si 4k 2.37 .
5 Fe 1c 6 Fe 1b 4.60 .
5 Fe 1c 7 Si 4k 2.41 .
5 Fe 1c 8 Si 4k 2.41 .
5 Fe 1c 9 Si 4k 2.41 .
5 Fe 1c 10 Si 4k 2.41 .
6 Fe 1b 7 Si 4k 2.74 .
6 Fe 1b 8 Si 4k 2.74 .
6 Fe 1b 9 Si 4k 2.74 .
6 Fe 1b 10 Si 4k 2.74 .
7 Si 4k 8 Si 4k 2.81 .
7 Si 4k 9 Si 4k 2.79 .
7 Si 4k 10 Si 4k 2.79 .
8 Si 4k 9 Si 4k 2.79 .
8 Si 4k 10 Si 4k 2.79 .
9 Si 4k 10 Si 4k 2.81 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (10, 10, 22) 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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