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-3.480 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.553 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.008 | 106.9 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.014 | 271.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.017 | 263.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.019 | 137.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.027 | 128.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.033 | 170.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.035 | 307.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.055 | 271.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.059 | 203.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.062 | 239.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.069 | 158.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.071 | 170.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.084 | 75.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.084 | 285.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 0.086 | 204.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.086 | 247.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.093 | 204.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.096 | 55.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.099 | 285.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.099 | 128.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.101 | 90.5 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.112 | 285.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.124 | 332.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.125 | 142.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.126 | 142.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.129 | 110.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.130 | 263.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.137 | 358.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.138 | 110.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.140 | 181.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.142 | 179.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 0.143 | 136.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.151 | 281.5 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.154 | 247.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.155 | 203.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.156 | 307.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.165 | 219.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.166 | 220.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.167 | 204.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.168 | 25.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.176 | 220.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.179 | 225.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.181 | 179.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.182 | 179.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.183 | 285.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.184 | 358.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.194 | 300.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.196 | 247.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.197 | 213.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.202 | 307.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
353 | 133 | 164 | 0 | 0 | 0 |
133 | 280 | 153 | 0 | 0 | 0 |
164 | 153 | 312 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 118 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1 | -1.6 | 0 | 0 | 0 |
-1 | 5.1 | -2 | 0 | 0 | 0 |
-1.6 | -2 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 17.5 | 0 | 0 |
0 | 0 | 0 | 0 | 8.5 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV83 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR203 GPa |
Shear Modulus GVRH81 GPa |
Bulk Modulus KVRH204 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbInO4 (mp-9595) | 0.2674 | 0.000 | 3 |
TaGaO4 (mp-753378) | 0.2703 | 0.036 | 3 |
ScNbO4 (mp-553961) | 0.2522 | 0.000 | 3 |
TaGaO4 (mp-33508) | 0.2172 | 0.040 | 3 |
ZnWO4 (mp-18918) | 0.2841 | 0.000 | 3 |
LiMn2OF5 (mp-767727) | 0.3452 | 0.114 | 4 |
LiVOF3 (mp-764787) | 0.4321 | 0.017 | 4 |
LiV3O5F3 (mp-764776) | 0.4044 | 0.047 | 4 |
InCu(MoO4)2 (mp-618075) | 0.3340 | 0.037 | 4 |
YV(WO4)2 (mvc-706) | 0.4579 | 0.021 | 4 |
MgH2 (mp-23711) | 0.3543 | 0.001 | 2 |
PbO2 (mp-20633) | 0.3536 | 0.006 | 2 |
MnF2 (mp-556585) | 0.4236 | 0.009 | 2 |
CuF2 (mp-1229) | 0.3717 | 0.000 | 2 |
SnO2 (mp-12978) | 0.4055 | 0.018 | 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-8.9426 eV |
Corrected Energy-112.9291 eV
-112.9291 eV = -107.3108 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)