Material:

Fe3S

ID:

MMD-1087

Explore database:

Compounds with the same formula: Fe3S (16 entries found)
Compounds with the same elements: Fe-S (45 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe3S

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.1672

b (Å)

5.1672

c (Å)

4.2547

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

98.380

Density (g/cm3)

6.738

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

141.1 meV/atom

Formation energy above hull

395.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3S

16 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.61 μB/cell

Averaged magnetic moment

2.08 μB/atom

Magnetic polarization, Js = μ0Ms

1.97 T (= 1567.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.97 MJ/m3 (= -0.59 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.56

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6h 0.161770 0.323539 0.250000 2.69 . .
2 Fe 6h 0.676461 0.838230 0.250000 2.69 . .
3 Fe 6h 0.161770 0.838230 0.250000 2.69 . .
4 Fe 6h 0.838230 0.676461 0.750000 2.69 . .
5 Fe 6h 0.323539 0.161770 0.750000 2.69 . .
6 Fe 6h 0.838230 0.161770 0.750000 2.69 . .
7 S 2d 0.333333 0.666667 0.750000 0.14 . .
8 S 2d 0.666667 0.333333 0.250000 0.14 . .
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 6h 2 Fe 6h 2.51 .
1 Fe 6h 3 Fe 6h 2.51 .
1 Fe 6h 4 Fe 6h 3.59 .
1 Fe 6h 5 Fe 6h 2.57 .
1 Fe 6h 6 Fe 6h 2.57 .
1 Fe 6h 7 S 2d 2.62 .
1 Fe 6h 8 S 2d 2.58 .
2 Fe 6h 3 Fe 6h 2.51 .
2 Fe 6h 4 Fe 6h 2.57 .
2 Fe 6h 5 Fe 6h 3.59 .
2 Fe 6h 6 Fe 6h 2.57 .
2 Fe 6h 7 S 2d 2.62 .
2 Fe 6h 8 S 2d 2.58 .
3 Fe 6h 4 Fe 6h 2.57 .
3 Fe 6h 5 Fe 6h 2.57 .
3 Fe 6h 6 Fe 6h 3.59 .
3 Fe 6h 7 S 2d 2.62 .
3 Fe 6h 8 S 2d 2.58 .
4 Fe 6h 5 Fe 6h 2.51 .
4 Fe 6h 6 Fe 6h 2.51 .
4 Fe 6h 7 S 2d 2.58 .
4 Fe 6h 8 S 2d 2.62 .
5 Fe 6h 6 Fe 6h 2.51 .
5 Fe 6h 7 S 2d 2.58 .
5 Fe 6h 8 S 2d 2.62 .
6 Fe 6h 7 S 2d 2.58 .
6 Fe 6h 8 S 2d 2.62 .
7 S 2d 8 S 2d 3.66 .
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) = (14, 14, 14) 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-1184373
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