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-0.975 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.447 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSeCl4 + TiO2 + H2O + TiCl4 + CO2 + Se |
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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 189.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 166.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 125.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 125.6 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 182.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 135.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 135.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 125.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 251.2 |
Mg (mp-153) | <1 0 1> | <1 1 -1> | 189.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 125.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 125.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 125.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 125.6 |
SiC (mp-11714) | <1 0 0> | <1 1 -1> | 189.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 166.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 251.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 251.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 251.2 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 125.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 125.6 |
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 |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv H C Se Cl O |
Final Energy/Atom-3.8675 eV |
Corrected Energy-238.9183 eV
Uncorrected energy = -232.0483 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -238.9183 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)