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-3.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.179 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap1.718 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <1 0 0> | 284.8 |
Al (mp-134) | <1 0 0> | <1 1 1> | 246.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 213.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 213.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 284.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 201.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 201.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 284.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 284.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 100.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 123.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 100.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 123.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 284.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 201.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 284.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 284.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 100.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 100.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 284.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 142.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 213.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 100.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 284.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 284.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 284.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 142.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 284.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 123.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 213.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 284.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 284.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 284.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 284.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 201.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.4571 | 0.303 | 4 |
NaNiIO6 (mp-561926) | 0.6161 | 0.000 | 4 |
SrLiNiF6 (mp-559663) | 0.5839 | 0.014 | 4 |
SrLiAlF6 (mp-6591) | 0.6008 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5861 | 0.082 | 4 |
TiO2 (mvc-11912) | 0.0019 | 0.179 | 2 |
MnO2 (mp-25545) | 0.0990 | 0.033 | 2 |
CoO2 (mp-715480) | 0.0584 | 0.008 | 2 |
CuO2 (mp-504100) | 0.0950 | 0.172 | 2 |
CoO2 (mp-714976) | 0.0911 | 0.008 | 2 |
Mn7CrO16 (mp-769632) | 0.0527 | 0.060 | 3 |
Mn3CrO8 (mp-770001) | 0.0121 | 0.075 | 3 |
Mn3CuO8 (mp-771796) | 0.0633 | 0.074 | 3 |
Mn3CoO8 (mp-772359) | 0.0584 | 0.027 | 3 |
MnCo3O8 (mp-773602) | 0.0693 | 0.021 | 3 |
Explore more synthesis descriptions for materials of composition TiO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.7953 eV |
Corrected Energy-111.1618 eV
-111.1618 eV = -105.5435 eV (uncorrected energy) - 5.6183 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)