material

FeS2

ID:

mp-226

DOI:

10.17188/1183906


Tags: Iron sulfide (1/1.98) Iron persulfide Pyrite Iron sulfide (1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.941 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
FeS2
Band Gap
0.456 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 202.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 330.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 146.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 50.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 146.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.008 123.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.012 262.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.013 202.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.013 165.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.016 123.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.017 123.9
Al (mp-134) <1 0 0> <1 0 0> 0.026 146.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.030 262.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.033 202.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.034 165.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.034 151.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.036 262.8
Cu (mp-30) <1 1 1> <1 1 1> 0.045 202.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.045 146.0
Cu (mp-30) <1 1 0> <1 1 0> 0.046 165.2
Cu (mp-30) <1 0 0> <1 0 0> 0.050 116.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.052 29.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.056 202.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.058 165.2
AlN (mp-661) <1 0 1> <1 1 1> 0.083 303.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.087 151.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.089 151.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.089 321.2
AlN (mp-661) <0 0 1> <1 0 0> 0.097 204.4
Ge (mp-32) <1 0 0> <1 0 0> 0.101 262.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.109 151.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.125 204.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.136 146.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.138 146.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.141 289.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.146 202.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.150 165.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.153 123.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.163 262.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.166 165.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.167 82.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.168 82.6
CdS (mp-672) <0 0 1> <1 1 1> 0.176 202.3
C (mp-66) <1 1 0> <1 1 0> 0.185 165.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.190 123.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.194 146.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.195 233.6
C (mp-66) <1 0 0> <1 0 0> 0.202 116.8
Ni (mp-23) <1 1 1> <1 1 1> 0.208 151.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.213 202.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 25 25 0 0 0
25 388 25 0 0 0
25 25 388 0 0 0
0 0 0 111 0 0
0 0 0 0 111 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.2 -0.2 0 0 0
-0.2 2.6 -0.2 0 0 0
-0.2 -0.2 2.6 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Shear Modulus GV
139 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
135 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.15

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
21.21 -0.00 0.00
0.00 21.21 0.00
0.00 0.00 21.21
Dielectric Tensor εij (total)
28.24 -0.00 0.00
-0.00 28.24 0.00
0.00 0.00 28.24
Polycrystalline dielectric constant εpoly
(electronic contribution)
21.21
Polycrystalline dielectric constant εpoly
(total)
28.24
Refractive Index n
4.61
Potentially ferroelectric?
False

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Co3NiO8 (mp-761738) 0.5492 0.015 4
Li2V3TeO8 (mp-771550) 0.5494 0.046 4
Li2Fe3SnO8 (mp-775023) 0.5516 0.016 4
Li2Ni3SnO8 (mp-775515) 0.5298 0.040 4
LiCoNiO4 (mp-776511) 0.5426 0.000 4
OsS2 (mp-20905) 0.0296 0.000 2
As2Pt (mp-2513) 0.0112 0.000 2
As2Pd (mp-20465) 0.0092 0.000 2
NiP2 (mp-22619) 0.0269 0.000 2
SiAs2 (mp-21268) 0.0298 0.127 2
AsPdS (mp-10848) 0.2036 0.000 3
SbPdSe (mp-4368) 0.1588 0.000 3
AsPdSe (mp-10849) 0.2093 0.000 3
NiAsS (mp-3830) 0.1802 0.000 3
NiPS (mp-505820) 0.1939 0.000 3
Li4Mn2Cr3Fe3O16 (mp-767201) 0.7399 0.067 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: S Fe_pv
Final Energy/Atom
-6.0709 eV
Corrected Energy
-78.1582 eV
-78.1582 eV = -72.8505 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109377
  • 15012
  • 633270
  • 633254
  • 633287
  • 633288
  • 633289
  • 41995
  • 152784
  • 633293
  • 53935
  • 633273
  • 52372
  • 10422
  • 53529
  • 43716
  • 633274
  • 316
  • 656511

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)