Material:

FeS2

ID:

MMD-1202

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

cubic

Space group number

205

Hermann-Mauguin

Pa-3

Hall

-P 2ac 2ab 3

Point group

m-3

Structure data:

Normalized formula

FeS2

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.3940

b (Å)

5.3940

c (Å)

5.3940

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

156.939

Density (g/cm3)

5.078

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-519.0 meV/atom

Formation energy above hull

9.4 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

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 4a 0.500000 0.000000 0.500000 0.00 . .
2 Fe 4a 0.000000 0.000000 0.000000 0.00 . .
3 Fe 4a 0.000000 0.500000 0.500000 0.00 . .
4 Fe 4a 0.500000 0.500000 0.000000 0.00 . .
5 S 8c 0.616946 0.883054 0.116946 -0.00 . .
6 S 8c 0.616946 0.616946 0.616946 -0.00 . .
7 S 8c 0.883054 0.116946 0.616946 -0.00 . .
8 S 8c 0.383054 0.383054 0.383054 -0.00 . .
9 S 8c 0.116946 0.616946 0.883054 -0.00 . .
10 S 8c 0.883054 0.383054 0.116946 -0.00 . .
11 S 8c 0.383054 0.116946 0.883054 -0.00 . .
12 S 8c 0.116946 0.883054 0.383054 -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 4a 2 Fe 4a 3.81 .
1 Fe 4a 3 Fe 4a 3.81 .
1 Fe 4a 4 Fe 4a 3.81 .
1 Fe 4a 5 S 8c 2.25 .
1 Fe 4a 6 S 8c 2.25 .
1 Fe 4a 7 S 8c 2.25 .
1 Fe 4a 8 S 8c 2.25 .
1 Fe 4a 9 S 8c 3.58 .
1 Fe 4a 10 S 8c 3.58 .
1 Fe 4a 11 S 8c 2.25 .
1 Fe 4a 12 S 8c 2.25 .
2 Fe 4a 3 Fe 4a 3.81 .
2 Fe 4a 4 Fe 4a 3.81 .
2 Fe 4a 5 S 8c 2.25 .
2 Fe 4a 6 S 8c 3.58 .
2 Fe 4a 7 S 8c 2.25 .
2 Fe 4a 8 S 8c 3.58 .
2 Fe 4a 9 S 8c 2.25 .
2 Fe 4a 10 S 8c 2.25 .
2 Fe 4a 11 S 8c 2.25 .
2 Fe 4a 12 S 8c 2.25 .
3 Fe 4a 4 Fe 4a 3.81 .
3 Fe 4a 5 S 8c 3.58 .
3 Fe 4a 6 S 8c 2.25 .
3 Fe 4a 7 S 8c 2.25 .
3 Fe 4a 8 S 8c 2.25 .
3 Fe 4a 9 S 8c 2.25 .
3 Fe 4a 10 S 8c 2.25 .
3 Fe 4a 11 S 8c 3.58 .
3 Fe 4a 12 S 8c 2.25 .
4 Fe 4a 5 S 8c 2.25 .
4 Fe 4a 6 S 8c 2.25 .
4 Fe 4a 7 S 8c 3.58 .
4 Fe 4a 8 S 8c 2.25 .
4 Fe 4a 9 S 8c 2.25 .
4 Fe 4a 10 S 8c 2.25 .
4 Fe 4a 11 S 8c 2.25 .
4 Fe 4a 12 S 8c 3.58 .
5 S 8c 6 S 8c 3.06 .
5 S 8c 7 S 8c 3.31 .
5 S 8c 8 S 8c 3.31 .
5 S 8c 9 S 8c 3.31 .
5 S 8c 10 S 8c 3.06 .
5 S 8c 11 S 8c 2.19 .
5 S 8c 12 S 8c 3.06 .
6 S 8c 7 S 8c 3.06 .
6 S 8c 8 S 8c 2.19 .
6 S 8c 9 S 8c 3.06 .
6 S 8c 10 S 8c 3.31 .
6 S 8c 11 S 8c 3.31 .
6 S 8c 12 S 8c 3.31 .
7 S 8c 8 S 8c 3.31 .
7 S 8c 9 S 8c 3.31 .
7 S 8c 10 S 8c 3.06 .
7 S 8c 11 S 8c 3.06 .
7 S 8c 12 S 8c 2.19 .
8 S 8c 9 S 8c 3.31 .
8 S 8c 10 S 8c 3.06 .
8 S 8c 11 S 8c 3.06 .
8 S 8c 12 S 8c 3.06 .
9 S 8c 10 S 8c 2.19 .
9 S 8c 11 S 8c 3.06 .
9 S 8c 12 S 8c 3.06 .
10 S 8c 11 S 8c 3.31 .
10 S 8c 12 S 8c 3.31 .
11 S 8c 12 S 8c 3.31 .
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) = (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-226
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