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-3.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.543 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 276.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 248.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 270.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 310.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 166.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 190.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 253.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 332.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 255.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 84.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 319.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 310.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 169.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 270.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 332.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 217.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 332.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 217.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 279.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 255.7 |
BN (mp-984) | <1 0 0> | <0 1 1> | 190.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 248.4 |
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 |
---|---|---|---|
Co2SbO6 (mp-859782) | 0.4442 | 0.093 | 3 |
CoSbO4 (mp-765886) | 0.4164 | 0.088 | 3 |
CoTeO4 (mp-771855) | 0.4060 | 0.242 | 3 |
NiTeO4 (mp-774160) | 0.4437 | 0.099 | 3 |
Mn3SbO8 (mp-774390) | 0.4316 | 0.097 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.5431 | 0.081 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5432 | 0.098 | 4 |
LiV(OF)2 (mp-764229) | 0.5026 | 0.026 | 4 |
Mn3Fe3(CoO8)2 (mp-770195) | 0.5479 | 0.139 | 4 |
Mn3Cr2Co3O16 (mp-772635) | 0.5597 | 0.382 | 4 |
VO2 (mvc-12615) | 0.1342 | 0.157 | 2 |
VO2 (mvc-11573) | 0.1816 | 0.267 | 2 |
MnO2 (mvc-11561) | 0.1793 | 0.015 | 2 |
CrO2 (mvc-9788) | 0.1805 | 0.176 | 2 |
NiO2 (mvc-6929) | 0.1719 | 0.165 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.7144 | 0.058 | 5 |
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-8.8231 eV |
Corrected Energy-222.9917 eV
-222.9917 eV = -211.7551 eV (uncorrected energy) - 11.2366 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)