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-3.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap1.976 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.003 | 263.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 0.012 | 252.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.012 | 146.3 |
MoS2 (mp-1434) | <1 1 1> | <1 1 -1> | 0.015 | 118.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.018 | 146.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.018 | 263.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.023 | 128.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.029 | 117.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 0.032 | 330.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.042 | 50.4 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.045 | 100.8 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.047 | 151.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.050 | 128.9 |
WS2 (mp-224) | <1 1 0> | <1 1 -1> | 0.050 | 79.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.055 | 263.3 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.062 | 151.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.068 | 335.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.070 | 263.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.074 | 146.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.077 | 50.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 0.079 | 206.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.083 | 29.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.089 | 302.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 0.092 | 158.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.092 | 175.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 -1> | 0.102 | 158.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.114 | 156.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 0.115 | 150.0 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 0.118 | 100.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 0.119 | 276.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 -1> | 0.121 | 197.8 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 0.126 | 270.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.127 | 321.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.133 | 234.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 0.136 | 151.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.142 | 50.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 0.147 | 270.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 -1> | 0.148 | 276.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 0.150 | 240.0 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.154 | 50.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 0.155 | 158.2 |
MgF2 (mp-1249) | <1 0 1> | <1 1 -1> | 0.160 | 79.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.166 | 87.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.173 | 263.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.180 | 87.8 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 0.180 | 273.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.185 | 146.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 0.187 | 273.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 -1> | 0.190 | 276.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.202 | 204.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
328 | 147 | 141 | 0 | 0 | -0 |
147 | 328 | 141 | 0 | 0 | -0 |
141 | 141 | 191 | 0 | 0 | -0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
-0 | -0 | -0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -0.9 | -2.8 | 0 | 0 | 0 |
-0.9 | 4.6 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | -0.1 | 0 |
0 | 0 | 0 | -0.1 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV59 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH182 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiNbO4 (mp-755302) | 0.1133 | 0.054 | 3 |
TiVO4 (mp-780818) | 0.1267 | 0.043 | 3 |
TiFeO4 (mp-773534) | 0.1142 | 0.103 | 3 |
CrSbO4 (mp-774153) | 0.1394 | 0.068 | 3 |
MnSbO4 (mp-774143) | 0.1398 | 0.064 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.3847 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5117 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5427 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5508 | 0.103 | 4 |
LiV(OF)2 (mp-764229) | 0.4658 | 0.026 | 4 |
FeO2 (mp-715178) | 0.1477 | 0.477 | 2 |
IrO2 (mp-1014261) | 0.1172 | 0.263 | 2 |
SnO2 (mp-755071) | 0.2219 | 0.057 | 2 |
TiO2 (mp-390) | 0.1498 | 0.006 | 2 |
CeSe2 (mp-1080295) | 0.1392 | 0.096 | 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-8.9660 eV |
Corrected Energy-56.5441 eV
Uncorrected energy = -53.7961 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -56.5441 eV
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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)