Material:

FeS2

ID:

MMD-1160

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

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

FeS2

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.4407

b (Å)

5.4065

c (Å)

3.3846

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

81.260

Density (g/cm3)

4.903

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-528.4 meV/atom

Formation energy above hull

0 meV, (stable)

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 0.00 . .
2 Fe 2a 0.500000 0.500000 0.500000 0.00 . .
3 S 4g 0.500000 0.293782 0.875173 -0.00 . .
4 S 4g 0.000000 0.206218 0.375173 -0.00 . .
5 S 4g 0.500000 0.706218 0.124827 -0.00 . .
6 S 4g 0.000000 0.793782 0.624827 -0.00 . .
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 2a 2 Fe 2a 3.89 .
1 Fe 2a 3 S 4g 2.76 .
1 Fe 2a 4 S 4g 1.69 .
1 Fe 2a 5 S 4g 2.76 .
1 Fe 2a 6 S 4g 1.69 .
2 Fe 2a 3 S 4g 1.69 .
2 Fe 2a 4 S 4g 2.76 .
2 Fe 2a 5 S 4g 1.69 .
2 Fe 2a 6 S 4g 2.76 .
3 S 4g 4 S 4g 2.83 .
3 S 4g 5 S 4g 2.38 .
3 S 4g 6 S 4g 3.60 .
4 S 4g 5 S 4g 3.60 .
4 S 4g 6 S 4g 2.38 .
5 S 4g 6 S 4g 2.83 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (None, None, None) 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-1522
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: