material

FeS2

ID:

mp-1522

DOI:

10.17188/1183679


Tags: Marcasite Iron persulfide Iron sulfide (1/2) Iron duo-disulfide

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
-0.948 eV

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

Energy Above Hull / Atom
0.000 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
4.89 g/cm3

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

Decomposes To
Stable
Band Gap
0.873 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Cu (mp-30) <1 1 1> <1 0 1> 0.006 113.4
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.008 151.1
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.023 151.1
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.034 284.7
GaAs (mp-2534) <1 1 1> <0 1 1> 0.055 284.7
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.059 113.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.069 151.1
InAs (mp-20305) <1 1 1> <0 1 0> 0.077 330.2
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.081 330.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.083 101.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.091 211.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.091 120.1
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.104 165.1
C (mp-66) <1 0 0> <0 1 0> 0.107 165.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.107 72.0
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.115 141.7
Ge (mp-32) <1 1 1> <0 1 1> 0.116 284.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.122 211.5
Ge (mp-32) <1 1 0> <0 1 0> 0.130 330.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.135 180.6
SiC (mp-7631) <1 1 1> <0 1 0> 0.143 165.1
GaSe (mp-1943) <1 0 0> <0 1 0> 0.143 201.8
Te2W (mp-22693) <1 0 0> <1 0 1> 0.148 198.4
TiO2 (mp-390) <1 1 1> <1 0 0> 0.159 216.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.161 151.1
GaN (mp-804) <0 0 1> <1 1 0> 0.161 90.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.163 255.8
Te2W (mp-22693) <0 1 0> <0 1 1> 0.168 213.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.173 151.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.185 213.5
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.188 55.0
SiC (mp-7631) <1 1 0> <0 1 0> 0.189 165.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.191 55.0
NaCl (mp-22862) <1 1 1> <0 1 1> 0.192 284.7
CdS (mp-672) <0 0 1> <0 1 1> 0.212 213.5
AlN (mp-661) <1 1 0> <0 1 0> 0.223 55.0
SiC (mp-7631) <1 0 1> <1 1 1> 0.235 236.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.254 183.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.257 300.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.273 30.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.289 144.1
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.290 142.4
Te2W (mp-22693) <1 1 1> <0 0 1> 0.292 225.7
CdS (mp-672) <1 1 0> <0 1 0> 0.307 146.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.309 270.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.310 270.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.311 216.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.316 135.4
Te2W (mp-22693) <0 1 1> <0 1 1> 0.317 118.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.318 165.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
283 36 107 0 0 0
36 394 44 0 0 0
107 44 300 0 0 0
0 0 0 96 0 0
0 0 0 0 144 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.2 -1.4 0 0 0
-0.2 2.6 -0.3 0 0 0
-1.4 -0.3 3.9 0 0 0
0 0 0 10.4 0 0
0 0 0 0 7 0
0 0 0 0 0 7.2
Shear Modulus GV
128 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.50 -0.00 -0.00
0.00 22.60 0.00
0.00 0.00 21.07
Dielectric Tensor εij (total)
23.23 -0.00 0.00
0.00 30.05 -0.00
0.00 -0.00 29.18
Polycrystalline dielectric constant εpoly
(electronic contribution)
21.06
Polycrystalline dielectric constant εpoly
(total)
27.48
Refractive Index n
4.59
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: S Fe_pv
Final Energy/Atom
-6.0780 eV
Corrected Energy
-39.1216 eV
-39.1216 eV = -36.4678 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26756
  • 42726
  • 42415
  • 42416
  • 633304
  • 109374

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)