material

FeS2
ID:

mp-226
DOI:

10.17188/1183906

Tags: Iron sulfide (1/2) High pressure experimental phase Iron persulfide Pyrite

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
NM
Formation Energy / Atom
-0.948 eV

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

Energy Above Hull / Atom
0.008 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
0.457 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

Electronic Structure

Topological data for ICSD ID 316 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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.

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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:
Visualize with ELATE
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)
21.20 0.00 0.00
0.00 21.20 0.00
0.00 0.00 21.20
Dielectric Tensor εij (total)
28.23 0.00 0.00
0.00 28.23 0.00
0.00 0.00 28.23
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
21.20
Polycrystalline dielectric constant εpoly
(total)
28.23
Refractive Index n
4.60
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiAsS (mp-3830) 0.1279 0.000 3
CoAsS (mp-16363) 0.1642 0.004 3
CoAsS (mp-4627) 0.1455 0.001 3
AsPdSe (mp-10849) 0.1398 0.000 3
SbPdSe (mp-4368) 0.1528 0.000 3
Li2VSi3O8 (mp-767616) 0.5961 0.092 4
Li2Co3SnO8 (mp-765424) 0.5774 0.203 4
Li2Cr3SnO8 (mp-770200) 0.5958 0.032 4
Li2Ni3SnO8 (mp-775515) 0.5841 0.044 4
CuAsPtS2 (mp-1078511) 0.5365 0.000 4
SiAs2 (mp-21268) 0.0361 0.118 2
As2Pd (mp-20465) 0.0115 0.000 2
NiP2 (mp-22619) 0.0319 0.000 2
OsS2 (mp-20905) 0.0355 0.000 2
As2Pt (mp-2513) 0.0144 0.000 2
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7404 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7302 5.876 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/zaac.201500097
Synthesis and Phase Analysis: The title compound Cs7[FeS2]2[Fe2S3]2 was synthesized in corundum crucibles sealed in steel autoclaves in an argon atmosphere at a maximum temperature of 800 or 1000 C. [...]
10.1016/0040-6090(94)90723-4
Thin iron disulphide pyrite (FeS2) films (5100 nm) were prepared by reactive d.c. magnetron sputtering from an iron target in an Ar/H2S atmosphere. Optimum deposition was obtained with a sputtering p [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FeS2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv S
Final Energy/Atom
-6.0862 eV
Corrected Energy
-77.0579 eV
Uncorrected energy = -73.0339 eV Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV Corrected energy = -77.0579 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 15012
  • 633270
  • 53529
  • 316
  • 633293
  • 53935
  • 633254
  • 109377
  • 41995
  • 633288
  • 633289
  • 633287
  • 52372
  • 633274
  • 43716
  • 656511
  • 633273
  • 10422
Submitted by
User remarks:
  • Iron persulfide
  • Pyrite

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)