Final Magnetic Moment0.173 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.295 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS2 |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 257.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 215.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 183.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 107.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 330.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 294.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 190.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 186.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 257.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 220.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 36.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 113.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 330.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 183.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 227.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 147.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 110.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 107.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 186.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 110.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1961 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2054 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.2333 | 0.000 | 3 |
CaPbI4 (mp-753670) | 0.1566 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1861 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.5919 | 0.176 | 4 |
SrLa6OsI12 (mp-567419) | 0.5229 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.4254 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.5939 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.6197 | 0.027 | 4 |
CrSe2 (mvc-13180) | 0.2072 | 0.012 | 2 |
CoSe2 (mvc-11438) | 0.1696 | 0.031 | 2 |
FeS2 (mvc-11411) | 0.1926 | 0.252 | 2 |
MnS2 (mvc-34) | 0.1837 | 0.013 | 2 |
CdBr2 (mp-568690) | 0.2067 | 0.001 | 2 |
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-5.7990 eV |
Corrected Energy-74.8957 eV
-74.8957 eV = -69.5880 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)