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-3.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.153 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.463 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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%)
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 217.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 76.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 279.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 218.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 217.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 31.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 151.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 174.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 23.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 163.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 240.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 76.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 256.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 139.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 151.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 133.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 75.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 147.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 227.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 227.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 217.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 310.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 1> | 76.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 209.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 262.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 302.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 310.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 202.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 222.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 101.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 218.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 124.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 174.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.3 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.4755 | 0.303 | 4 |
SrLiNiF6 (mp-559663) | 0.6090 | 0.014 | 4 |
SrLiAlF6 (mp-6591) | 0.6212 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5872 | 0.082 | 4 |
Mn3Cr3(SnO8)2 (mp-771095) | 0.6352 | 0.083 | 4 |
TiO2 (mvc-12939) | 0.0076 | 0.153 | 2 |
FeO2 (mvc-13111) | 0.0244 | 0.613 | 2 |
VO2 (mvc-13107) | 0.0540 | 0.265 | 2 |
MnO2 (mp-25547) | 0.0282 | 0.014 | 2 |
FeO2 (mp-715160) | 0.0367 | 0.613 | 2 |
TiMn3O8 (mp-771787) | 0.0881 | 0.075 | 3 |
Mn3CuO8 (mp-771841) | 0.0784 | 0.062 | 3 |
Mn3VO8 (mp-771844) | 0.0801 | 0.133 | 3 |
Mn3CrO8 (mp-773365) | 0.0779 | 0.057 | 3 |
TiMn2O6 (mp-775831) | 0.0944 | 0.085 | 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-8.8215 eV |
Corrected Energy-27.8691 eV
-27.8691 eV = -26.4645 eV (uncorrected energy) - 1.4046 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)