Material:

FeS2

ID:

MMD-1292

Explore database:

Compounds with the same formula: FeS2 (8 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

FeS2

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

3.2009

b (Å)

3.2009

c (Å)

21.6586

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

192.178

Density (g/cm3)

3.110

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-324.2 meV/atom

Formation energy above hull

204.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeS2

8 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.41 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.03 MJ/m3 (= -1.23 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

3.47

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3a 0.000000 0.000000 0.000000 1.60 . .
2 Fe 3a 0.666667 0.333333 0.333333 1.60 . .
3 Fe 3a 0.333333 0.666667 0.666667 1.60 . .
4 S 6c 0.333333 0.666667 0.061646 0.04 . .
5 S 6c 0.333333 0.666667 0.271687 0.04 . .
6 S 6c 0.000000 0.000000 0.394979 0.04 . .
7 S 6c 0.000000 0.000000 0.605021 0.04 . .
8 S 6c 0.666667 0.333333 0.728313 0.04 . .
9 S 6c 0.666667 0.333333 0.938354 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 3a 2 Fe 3a 7.45 .
1 Fe 3a 3 Fe 3a 7.45 .
1 Fe 3a 4 S 6c 2.28 .
1 Fe 3a 5 S 6c 6.17 .
1 Fe 3a 6 S 6c 8.55 .
1 Fe 3a 7 S 6c 8.55 .
1 Fe 3a 8 S 6c 6.17 .
1 Fe 3a 9 S 6c 2.28 .
2 Fe 3a 3 Fe 3a 7.45 .
2 Fe 3a 4 S 6c 6.17 .
2 Fe 3a 5 S 6c 2.28 .
2 Fe 3a 6 S 6c 2.28 .
2 Fe 3a 7 S 6c 6.17 .
2 Fe 3a 8 S 6c 8.55 .
2 Fe 3a 9 S 6c 8.55 .
3 Fe 3a 4 S 6c 8.55 .
3 Fe 3a 5 S 6c 8.55 .
3 Fe 3a 6 S 6c 6.17 .
3 Fe 3a 7 S 6c 2.28 .
3 Fe 3a 8 S 6c 2.28 .
3 Fe 3a 9 S 6c 6.17 .
4 S 6c 5 S 6c 4.55 .
4 S 6c 6 S 6c 7.45 .
4 S 6c 7 S 6c 10.06 .
4 S 6c 8 S 6c 7.45 .
4 S 6c 9 S 6c 3.25 .
5 S 6c 6 S 6c 3.25 .
5 S 6c 7 S 6c 7.45 .
5 S 6c 8 S 6c 10.06 .
5 S 6c 9 S 6c 7.45 .
6 S 6c 7 S 6c 4.55 .
6 S 6c 8 S 6c 7.45 .
6 S 6c 9 S 6c 10.06 .
7 S 6c 8 S 6c 3.25 .
7 S 6c 9 S 6c 7.45 .
8 S 6c 9 S 6c 4.55 .
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) = (22, 22, 2) 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: mvc-11234
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