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-3.475 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap1.779 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 MauguinImma [74] |
Hall-I 2b 2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 274.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 43.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 58.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 346.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.6 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 140.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 346.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 216.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 175.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 55.5 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 116.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 346.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 235.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 39.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 346.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 346.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 346.5 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 332.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 175.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 303.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 216.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 314.1 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 211.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 221.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 274.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 274.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.3 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 314.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 111.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 43.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 303.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 216.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 303.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 303.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 43.3 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 281.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 140.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 157.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 303.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 277.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 173.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 216.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 196.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 196.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 353.4 |
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 |
---|---|---|---|
Ti5NbO12 (mp-758848) | 0.1004 | 0.033 | 3 |
TiVO4 (mp-690490) | 0.0771 | 0.033 | 3 |
LiV2F6 (mp-559701) | 0.1160 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.1194 | 0.000 | 3 |
Cr2WO6 (mp-24898) | 0.1083 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.1845 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1941 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2200 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2007 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.1796 | 0.065 | 4 |
PbBr2 (mp-862868) | 0.0799 | 0.000 | 2 |
YbCl2 (mp-865716) | 0.0646 | 0.000 | 2 |
TiO2 (mp-2657) | 0.0494 | 0.037 | 2 |
RhCl2 (mp-867259) | 0.0712 | 0.192 | 2 |
SiO2 (mp-6947) | 0.0599 | 0.196 | 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-8.9369 eV |
Corrected Energy-112.8609 eV
-112.8609 eV = -107.2425 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)