Material:

FeS2

ID:

MMD-1269

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

monoclinic

Space group number

13

Hermann-Mauguin

P2/c

Hall

-P 2yc

Point group

2/m

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.4191

b (Å)

5.6736

c (Å)

5.7557

α (deg.)

90.000

β (deg.)

92.177

γ (deg.)

90.000

Volume (Å3)

209.472

Density (g/cm3)

3.804

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-87.7 meV/atom

Formation energy above hull

440.7 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

10.26 μB/cell

Averaged magnetic moment

0.85 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.04 MJ/m3 (= -0.05 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.54 MJ/m3 (= -0.71 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.51 MJ/m3 (= -0.67 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.37

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4g 0.010356 0.249313 0.607729 2.36 . .
2 Fe 4g 0.510356 0.750687 0.607729 2.36 . .
3 Fe 4g 0.489644 0.249313 0.392271 2.36 . .
4 Fe 4g 0.989644 0.750687 0.392271 2.36 . .
5 S 4g 0.353084 0.887043 0.272837 0.03 . .
6 S 4g 0.879269 0.610788 0.728198 0.03 . .
7 S 4g 0.853084 0.112957 0.272837 0.03 . .
8 S 4g 0.379269 0.389212 0.728198 0.03 . .
9 S 4g 0.646916 0.112957 0.727163 0.03 . .
10 S 4g 0.146916 0.887043 0.727163 0.03 . .
11 S 4g 0.620731 0.610788 0.271802 0.03 . .
12 S 4g 0.120731 0.389212 0.271802 0.03 . .
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 4g 2 Fe 4g 4.28 .
1 Fe 4g 3 Fe 4g 3.36 .
1 Fe 4g 4 Fe 4g 3.09 .
1 Fe 4g 5 S 4g 3.62 .
1 Fe 4g 6 S 4g 2.33 .
1 Fe 4g 7 S 4g 2.28 .
1 Fe 4g 8 S 4g 2.57 .
1 Fe 4g 9 S 4g 2.58 .
1 Fe 4g 10 S 4g 2.33 .
1 Fe 4g 11 S 4g 3.72 .
1 Fe 4g 12 S 4g 2.23 .
2 Fe 4g 3 Fe 4g 3.09 .
2 Fe 4g 4 Fe 4g 3.36 .
2 Fe 4g 5 S 4g 2.28 .
2 Fe 4g 6 S 4g 2.57 .
2 Fe 4g 7 S 4g 3.62 .
2 Fe 4g 8 S 4g 2.33 .
2 Fe 4g 9 S 4g 2.33 .
2 Fe 4g 10 S 4g 2.58 .
2 Fe 4g 11 S 4g 2.23 .
2 Fe 4g 12 S 4g 3.72 .
3 Fe 4g 4 Fe 4g 4.28 .
3 Fe 4g 5 S 4g 2.33 .
3 Fe 4g 6 S 4g 3.72 .
3 Fe 4g 7 S 4g 2.58 .
3 Fe 4g 8 S 4g 2.23 .
3 Fe 4g 9 S 4g 2.28 .
3 Fe 4g 10 S 4g 3.62 .
3 Fe 4g 11 S 4g 2.33 .
3 Fe 4g 12 S 4g 2.57 .
4 Fe 4g 5 S 4g 2.58 .
4 Fe 4g 6 S 4g 2.23 .
4 Fe 4g 7 S 4g 2.33 .
4 Fe 4g 8 S 4g 3.72 .
4 Fe 4g 9 S 4g 3.62 .
4 Fe 4g 10 S 4g 2.28 .
4 Fe 4g 11 S 4g 2.57 .
4 Fe 4g 12 S 4g 2.33 .
5 S 4g 6 S 4g 4.38 .
5 S 4g 7 S 4g 3.46 .
5 S 4g 8 S 4g 3.85 .
5 S 4g 9 S 4g 3.42 .
5 S 4g 10 S 4g 2.98 .
5 S 4g 11 S 4g 2.33 .
5 S 4g 12 S 4g 3.19 .
6 S 4g 7 S 4g 3.85 .
6 S 4g 8 S 4g 3.45 .
6 S 4g 9 S 4g 3.19 .
6 S 4g 10 S 4g 2.33 .
6 S 4g 11 S 4g 3.05 .
6 S 4g 12 S 4g 3.35 .
7 S 4g 8 S 4g 4.38 .
7 S 4g 9 S 4g 2.98 .
7 S 4g 10 S 4g 3.42 .
7 S 4g 11 S 4g 3.19 .
7 S 4g 12 S 4g 2.33 .
8 S 4g 9 S 4g 2.33 .
8 S 4g 10 S 4g 3.19 .
8 S 4g 11 S 4g 3.35 .
8 S 4g 12 S 4g 3.05 .
9 S 4g 10 S 4g 3.46 .
9 S 4g 11 S 4g 3.85 .
9 S 4g 12 S 4g 4.38 .
10 S 4g 11 S 4g 4.38 .
10 S 4g 12 S 4g 3.85 .
11 S 4g 12 S 4g 3.45 .
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) = (10, 10, 8) 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-850009
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