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-0.937 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.388 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3SbS4 + H2O |
Band Gap2.029 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 169.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 247.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 118.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 186.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 186.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 186.3 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 186.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 186.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 186.3 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 169.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 186.3 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 247.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 247.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 169.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 186.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 132.9 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 265.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 118.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 247.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 132.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 186.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 186.3 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 118.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 186.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 132.9 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 186.3 |
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 |
---|---|---|---|
Ba(H9O5)2 (mp-707786) | 0.5710 | 0.611 | 3 |
H5NO2 (mp-625108) | 0.7221 | 0.600 | 3 |
SrH4O3 (mp-626727) | 0.7213 | 0.006 | 3 |
SrH4O3 (mp-626755) | 0.6169 | 0.037 | 3 |
MoH4O5 (mp-625768) | 0.7133 | 0.134 | 3 |
LaHSe3O10 (mp-765350) | 0.7256 | 0.000 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.6721 | 0.018 | 4 |
SrH9ClO5 (mp-541339) | 0.7143 | 0.017 | 4 |
CuH10SO9 (mp-605120) | 0.6704 | 0.798 | 4 |
UH12(NO4)2 (mp-696181) | 0.6845 | 0.143 | 4 |
CaMg2H24(ClO2)6 (mp-735491) | 0.7334 | 1.199 | 5 |
SiH12N2(O2F3)2 (mp-743965) | 0.7449 | 0.525 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb H S O |
Final Energy/Atom-4.1751 eV |
Corrected Energy-382.3173 eV
-382.3173 eV = -359.0608 eV (uncorrected energy) - 23.2566 eV (MP Anion Correction)
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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)