Final Magnetic Moment4.498 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.503 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density2.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToClO3 + ClO2 + SnO2 |
Band Gap0.023 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 MauguinP3 [143] |
HallP 3 |
Point Group3 |
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] |
---|---|---|---|
BN (mp-984) | <1 0 0> | <1 0 0> | 248.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 248.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 248.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 248.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 248.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 248.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 248.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 124.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 124.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb(SO4)2 (mp-760091) | 0.4939 | 0.015 | 3 |
Cr(SO4)2 (mp-851282) | 0.5136 | 0.141 | 3 |
Sb(SO4)2 (mp-760060) | 0.4393 | 0.008 | 3 |
W(SO4)2 (mp-853215) | 0.4837 | 0.068 | 3 |
Sn(SO4)2 (mp-759223) | 0.4612 | 0.000 | 3 |
FeH12(NF2)3 (mp-744042) | 0.5384 | 0.054 | 4 |
SbP(OF3)2 (mp-554701) | 0.4738 | 0.000 | 4 |
Cs3Yb(SO4)3 (mp-558829) | 0.5692 | 0.000 | 4 |
Na3V(SO4)3 (mp-562720) | 0.5853 | 0.013 | 4 |
SbPOF8 (mp-560310) | 0.6001 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.6716 | 0.115 | 2 |
Cr3O8 (mp-641815) | 0.6703 | 0.180 | 2 |
Cr3O8 (mp-715515) | 0.6749 | 0.180 | 2 |
Cr3O8 (mp-561779) | 0.6706 | 0.180 | 2 |
Fe3H10S2NO14 (mp-40778) | 0.5849 | 0.037 | 5 |
ZnC2S2(OF)6 (mp-40886) | 0.5774 | 0.179 | 5 |
FeH4S2NO8 (mp-703668) | 0.4865 | 0.000 | 5 |
Ta2Hg3S(O2F5)2 (mp-541094) | 0.6078 | 0.000 | 5 |
InP2H4NO8 (mp-698151) | 0.4534 | 0.269 | 5 |
AgBTe4C(OF4)5 (mp-559834) | 0.7289 | 0.085 | 6 |
AsC4S2Cl2O2F13 (mp-560424) | 0.6293 | 0.226 | 6 |
SbTe6H12C4N(OF5)6 (mp-709549) | 0.6631 | 0.281 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Cl O |
Final Energy/Atom-4.0369 eV |
Corrected Energy-463.2910 eV
Uncorrected energy = -411.7660 eV
Composition-based energy adjustment (-0.687 eV/atom x 75.0 atoms) = -51.5250 eV
Corrected energy = -463.2910 eV
|
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)