Final Magnetic Moment0.005 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-1.304 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density2.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCF4 + SeCl4 + C + Se |
Band Gap2.895 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 149.1 |
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 |
---|---|---|---|
B5H11N2 (mp-27892) | 0.7352 | 0.148 | 3 |
B5H9N (mp-27893) | 0.7403 | 0.073 | 3 |
Si(H3C)2 (mp-569770) | 0.7446 | 0.051 | 3 |
CIF5 (mp-676711) | 0.6951 | 0.401 | 3 |
TeH3CCl3 (mp-759866) | 0.7293 | 0.023 | 4 |
H6C2SBr2 (mp-860792) | 0.6971 | 0.014 | 4 |
ZnH12(IN2)2 (mp-707471) | 0.6931 | 0.618 | 4 |
MoSCl7O (mp-699535) | 0.7018 | 0.206 | 4 |
B5H15C3N (mp-600191) | 0.7340 | 0.146 | 4 |
Sb2H30C9(NCl3)3 (mp-709030) | 0.6516 | 0.065 | 5 |
HgH8C2Br3N (mp-569827) | 0.5841 | 0.028 | 5 |
SbH24C6(NCl2)3 (mp-738686) | 0.6437 | 0.033 | 5 |
CuH8C2NCl3 (mp-698414) | 0.5457 | 0.066 | 5 |
AgB10H26C6N (mp-738633) | 0.6585 | 0.117 | 5 |
SiH8C2NClO (mp-560249) | 0.7449 | 0.391 | 6 |
CuH8C2Br3NO (mp-556725) | 0.6884 | 0.089 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.6511 | 0.263 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Se Cl F |
Final Energy/Atom-3.8976 eV |
Corrected Energy-550.5358 eV
Uncorrected energy = -498.8878 eV
Composition-based energy adjustment (-0.462 eV/atom x 48.0 atoms) = -22.1760 eV
Composition-based energy adjustment (-0.614 eV/atom x 48.0 atoms) = -29.4720 eV
Corrected energy = -550.5358 eV
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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)