Material:

FeS2

ID:

MMD-1247

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

54

Hermann-Mauguin

Pcca

Hall

-P 2a 2ac

Point group

mmm

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)

5.6955

b (Å)

6.4300

c (Å)

5.6084

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

205.391

Density (g/cm3)

3.880

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-88.1 meV/atom

Formation energy above hull

440.2 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

10.09 μB/cell

Averaged magnetic moment

0.84 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

-0.69 MJ/m3 (= -0.88 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.10 MJ/m3 (= -0.13 meV/cell)

Magnetic anisotropy constant, Kb-a

0.58 MJ/m3 (= 0.75 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.62

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.750000 0.500000 0.606748 2.33 . .
2 Fe 4c 0.250000 0.000000 0.606748 2.33 . .
3 Fe 4c 0.750000 0.000000 0.393252 2.33 . .
4 Fe 4c 0.250000 0.500000 0.393252 2.33 . .
5 S 8f 0.889286 0.366500 0.266224 0.03 . .
6 S 8f 0.389286 0.133500 0.266224 0.03 . .
7 S 8f 0.110714 0.633500 0.733776 0.03 . .
8 S 8f 0.610714 0.633500 0.266224 0.03 . .
9 S 8f 0.889286 0.133500 0.733776 0.03 . .
10 S 8f 0.610714 0.866500 0.733776 0.03 . .
11 S 8f 0.389286 0.366500 0.733776 0.03 . .
12 S 8f 0.110714 0.866500 0.266224 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 4c 2 Fe 4c 4.29 .
1 Fe 4c 3 Fe 4c 3.43 .
1 Fe 4c 4 Fe 4c 3.09 .
1 Fe 4c 5 S 8f 2.24 .
1 Fe 4c 6 S 8f 3.66 .
1 Fe 4c 7 S 8f 2.34 .
1 Fe 4c 8 S 8f 2.24 .
1 Fe 4c 9 S 8f 2.59 .
1 Fe 4c 10 S 8f 2.59 .
1 Fe 4c 11 S 8f 2.34 .
1 Fe 4c 12 S 8f 3.66 .
2 Fe 4c 3 Fe 4c 3.09 .
2 Fe 4c 4 Fe 4c 3.43 .
2 Fe 4c 5 S 8f 3.66 .
2 Fe 4c 6 S 8f 2.24 .
2 Fe 4c 7 S 8f 2.59 .
2 Fe 4c 8 S 8f 3.66 .
2 Fe 4c 9 S 8f 2.34 .
2 Fe 4c 10 S 8f 2.34 .
2 Fe 4c 11 S 8f 2.59 .
2 Fe 4c 12 S 8f 2.24 .
3 Fe 4c 4 Fe 4c 4.29 .
3 Fe 4c 5 S 8f 2.59 .
3 Fe 4c 6 S 8f 2.34 .
3 Fe 4c 7 S 8f 3.66 .
3 Fe 4c 8 S 8f 2.59 .
3 Fe 4c 9 S 8f 2.24 .
3 Fe 4c 10 S 8f 2.24 .
3 Fe 4c 11 S 8f 3.66 .
3 Fe 4c 12 S 8f 2.34 .
4 Fe 4c 5 S 8f 2.34 .
4 Fe 4c 6 S 8f 2.59 .
4 Fe 4c 7 S 8f 2.24 .
4 Fe 4c 8 S 8f 2.34 .
4 Fe 4c 9 S 8f 3.66 .
4 Fe 4c 10 S 8f 3.66 .
4 Fe 4c 11 S 8f 2.24 .
4 Fe 4c 12 S 8f 2.59 .
5 S 8f 6 S 8f 3.22 .
5 S 8f 7 S 8f 3.38 .
5 S 8f 8 S 8f 2.34 .
5 S 8f 9 S 8f 3.02 .
5 S 8f 10 S 8f 4.44 .
5 S 8f 11 S 8f 3.87 .
5 S 8f 12 S 8f 3.45 .
6 S 8f 7 S 8f 4.44 .
6 S 8f 8 S 8f 3.45 .
6 S 8f 9 S 8f 3.87 .
6 S 8f 10 S 8f 3.38 .
6 S 8f 11 S 8f 3.02 .
6 S 8f 12 S 8f 2.34 .
7 S 8f 8 S 8f 3.87 .
7 S 8f 9 S 8f 3.45 .
7 S 8f 10 S 8f 3.22 .
7 S 8f 11 S 8f 2.34 .
7 S 8f 12 S 8f 3.02 .
8 S 8f 9 S 8f 4.44 .
8 S 8f 10 S 8f 3.02 .
8 S 8f 11 S 8f 3.38 .
8 S 8f 12 S 8f 3.22 .
9 S 8f 10 S 8f 2.34 .
9 S 8f 11 S 8f 3.22 .
9 S 8f 12 S 8f 3.38 .
10 S 8f 11 S 8f 3.45 .
10 S 8f 12 S 8f 3.87 .
11 S 8f 12 S 8f 4.44 .
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:

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) = (12, 12, 10) 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-615366
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: