Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.948 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 eVThe 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS2 |
Band Gap0.457 eVIn 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. |
Hermann MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV139 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR131 GPa |
Bulk Modulus KR146 GPa |
Shear Modulus GVRH135 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.15 |
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∞
21.20
|
Polycrystalline dielectric constant
εpoly
28.23
|
Refractive Index n4.60 |
Potentially ferroelectric?Unknown |
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 |
Explore more synthesis descriptions for materials of composition FeS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv S |
Final Energy/Atom-6.0862 eV |
Corrected Energy-78.3416 eV
-78.3416 eV = -73.0339 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
|
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)