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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap1.118 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 162.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 231.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 165.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 351.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 162.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 298.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 117.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 132.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 162.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 202.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 99.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 187.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 284.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 284.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 284.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 351.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 281.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 132.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 162.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 66.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 140.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 187.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 210.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 210.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 117.1 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 231.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 298.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 121.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 351.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 284.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 234.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 117.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 298.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 331.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 132.5 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 202.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 117.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
589 | 81 | 81 | 0 | 0 | 0 |
81 | 589 | 81 | 0 | 0 | 0 |
81 | 81 | 589 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 1.8 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Shear Modulus GV120 GPa |
Bulk Modulus KV250 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR250 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH250 GPa |
Elastic Anisotropy7.51 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrBiB (mp-631552) | 0.0000 | 1.586 | 3 |
NiBiB (mp-631538) | 0.0000 | 1.026 | 3 |
CaTaTc (mp-631395) | 0.0000 | 1.375 | 3 |
YMgCu (mp-631382) | 0.0000 | 0.750 | 3 |
MnTcOs (mp-631280) | 0.0000 | 0.803 | 3 |
CrN2 (mp-1014264) | 0.0000 | 1.000 | 2 |
ThH2 (mp-1008734) | 0.0000 | 0.010 | 2 |
TcN2 (mp-1062817) | 0.0000 | 0.720 | 2 |
NpN2 (mp-1008833) | 0.0000 | 0.000 | 2 |
RuO2 (mp-1008785) | 0.0000 | 0.188 | 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-8.6722 eV |
Corrected Energy-27.4212 eV
-27.4212 eV = -26.0166 eV (uncorrected energy) - 1.4046 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)