Material:

FeS2

ID:

MMD-1291

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

tetragonal

Space group number

122

Hermann-Mauguin

I-42d

Hall

I -4 2bw

Point group

-42m

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)

5.2722

b (Å)

5.2722

c (Å)

9.5255

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

264.776

Density (g/cm3)

3.010

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-170.3 meV/atom

Formation energy above hull

358.0 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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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 0.750000 -0.00 . .
2 Fe 4a 0.000000 0.000000 0.000000 -0.00 . .
3 Fe 4a 0.000000 0.500000 0.250000 -0.00 . .
4 Fe 4a 0.500000 0.500000 0.500000 -0.00 . .
5 S 8d 0.295009 0.250000 0.625000 -0.00 . .
6 S 8d 0.750000 0.204991 0.875000 -0.00 . .
7 S 8d 0.704991 0.750000 0.625000 -0.00 . .
8 S 8d 0.250000 0.795009 0.875000 -0.00 . .
9 S 8d 0.795009 0.750000 0.125000 -0.00 . .
10 S 8d 0.250000 0.704991 0.375000 -0.00 . .
11 S 8d 0.204991 0.250000 0.125000 -0.00 . .
12 S 8d 0.750000 0.295009 0.375000 -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 3.55 .
1 Fe 4a 3 Fe 4a 6.05 .
1 Fe 4a 4 Fe 4a 3.55 .
1 Fe 4a 5 S 8d 2.08 .
1 Fe 4a 6 S 8d 2.08 .
1 Fe 4a 7 S 8d 2.08 .
1 Fe 4a 8 S 8d 2.08 .
1 Fe 4a 9 S 8d 4.11 .
1 Fe 4a 10 S 8d 4.11 .
1 Fe 4a 11 S 8d 4.11 .
1 Fe 4a 12 S 8d 4.11 .
2 Fe 4a 3 Fe 4a 3.55 .
2 Fe 4a 4 Fe 4a 6.05 .
2 Fe 4a 5 S 8d 4.11 .
2 Fe 4a 6 S 8d 2.08 .
2 Fe 4a 7 S 8d 4.11 .
2 Fe 4a 8 S 8d 2.08 .
2 Fe 4a 9 S 8d 2.08 .
2 Fe 4a 10 S 8d 4.11 .
2 Fe 4a 11 S 8d 2.08 .
2 Fe 4a 12 S 8d 4.11 .
3 Fe 4a 4 Fe 4a 3.55 .
3 Fe 4a 5 S 8d 4.11 .
3 Fe 4a 6 S 8d 4.11 .
3 Fe 4a 7 S 8d 4.11 .
3 Fe 4a 8 S 8d 4.11 .
3 Fe 4a 9 S 8d 2.08 .
3 Fe 4a 10 S 8d 2.08 .
3 Fe 4a 11 S 8d 2.08 .
3 Fe 4a 12 S 8d 2.08 .
4 Fe 4a 5 S 8d 2.08 .
4 Fe 4a 6 S 8d 4.11 .
4 Fe 4a 7 S 8d 2.08 .
4 Fe 4a 8 S 8d 4.11 .
4 Fe 4a 9 S 8d 4.11 .
4 Fe 4a 10 S 8d 2.08 .
4 Fe 4a 11 S 8d 4.11 .
4 Fe 4a 12 S 8d 2.08 .
5 S 8d 6 S 8d 3.39 .
5 S 8d 7 S 8d 3.41 .
5 S 8d 8 S 8d 3.39 .
5 S 8d 9 S 8d 6.05 .
5 S 8d 10 S 8d 3.39 .
5 S 8d 11 S 8d 4.79 .
5 S 8d 12 S 8d 3.39 .
6 S 8d 7 S 8d 3.39 .
6 S 8d 8 S 8d 3.41 .
6 S 8d 9 S 8d 3.39 .
6 S 8d 10 S 8d 6.05 .
6 S 8d 11 S 8d 3.39 .
6 S 8d 12 S 8d 4.79 .
7 S 8d 8 S 8d 3.39 .
7 S 8d 9 S 8d 4.79 .
7 S 8d 10 S 8d 3.39 .
7 S 8d 11 S 8d 6.05 .
7 S 8d 12 S 8d 3.39 .
8 S 8d 9 S 8d 3.39 .
8 S 8d 10 S 8d 4.79 .
8 S 8d 11 S 8d 3.39 .
8 S 8d 12 S 8d 6.05 .
9 S 8d 10 S 8d 3.39 .
9 S 8d 11 S 8d 3.41 .
9 S 8d 12 S 8d 3.39 .
10 S 8d 11 S 8d 3.39 .
10 S 8d 12 S 8d 3.41 .
11 S 8d 12 S 8d 3.39 .
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: mvc-11070
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