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-3.210 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.302 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. |
Density1.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.787 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 MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 187.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 98.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 296.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 197.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 251.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 150.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 284.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 144.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 32.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 37.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 263.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 230.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 230.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 234.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 341.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 305.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 197.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 315.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 197.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 284.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 90.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 144.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 90.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 341.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 187.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 305.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 252.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 150.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 65.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 164.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 234.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 287.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 65.9 |
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 |
---|---|---|---|
TiO2 (mp-655656) | 0.0895 | 0.305 | 2 |
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-8.6719 eV |
Corrected Energy-54.8407 eV
-54.8407 eV = -52.0316 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)