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-3.453 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.499 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 0.000 | 160.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.003 | 177.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.003 | 248.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.003 | 224.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.004 | 189.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.011 | 248.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.013 | 199.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.013 | 199.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.016 | 166.1 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.016 | 166.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.023 | 166.1 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.027 | 248.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.029 | 276.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.035 | 199.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.035 | 199.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.035 | 166.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.036 | 222.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.038 | 221.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.040 | 266.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.041 | 237.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.041 | 313.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.046 | 222.3 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.046 | 224.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.047 | 163.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.049 | 59.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.051 | 251.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.053 | 251.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.053 | 49.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.055 | 192.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.057 | 222.3 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.060 | 248.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.060 | 248.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.066 | 55.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.072 | 192.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 0.075 | 160.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.084 | 222.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.085 | 199.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.086 | 177.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.089 | 55.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.093 | 296.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.093 | 266.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 0.096 | 224.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.100 | 199.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.105 | 248.7 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.106 | 114.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 0.112 | 353.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.114 | 251.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.115 | 148.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.117 | 88.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.118 | 47.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 70 | 44 | 0 | 0 | 0 |
70 | 146 | 46 | 0 | 0 | 0 |
44 | 46 | 334 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -6.2 | -1 | 0 | 0 | 0 |
-6.2 | 10 | -0.5 | 0 | 0 | 0 |
-1 | -0.5 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 22.9 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV61 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH94 GPa |
Elastic Anisotropy1.73 |
Poisson's Ratio0.26 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.915 | 11.809 | 11.103 | 5.795 | |||
pack_evans_james | -8.915 | 11.809 | 1.230 | 3.268 | |||
vinet | -8.916 | 11.802 | 11.283 | 4.996 | |||
tait | -8.915 | 11.801 | 1.245 | 5.403 | |||
birch_euler | -8.915 | 11.808 | 1.391 | 0.274 | |||
pourier_tarantola | -8.917 | 11.800 | 0.213 | 2.322 | |||
birch_lagrange | -8.924 | 11.804 | 0.789 | 6.005 | |||
murnaghan | -8.913 | 11.820 | 1.202 | 3.140 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeOF (mp-780817) | 0.3905 | 0.649 | 3 |
FeOF (mp-762996) | 0.3931 | 0.575 | 3 |
NbV3O8 (mp-771572) | 0.3754 | 0.303 | 3 |
VCo3O8 (mp-765821) | 0.3768 | 0.114 | 3 |
FeOF (mp-763180) | 0.3695 | 0.049 | 3 |
Ti3Nb2V3O16 (mp-770898) | 0.3812 | 0.094 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.3846 | 0.103 | 4 |
Ti3Nb2Cr3O16 (mp-777531) | 0.3967 | 0.180 | 4 |
Ti3Mn3(SbO8)2 (mp-763292) | 0.4079 | 0.084 | 4 |
Mn3Nb2Cr3O16 (mp-771853) | 0.3949 | 0.062 | 4 |
TiO2 (mvc-12404) | 0.2002 | 0.061 | 2 |
VO2 (mvc-12077) | 0.3180 | 0.045 | 2 |
VO2 (mp-1094031) | 0.3782 | 0.018 | 2 |
VO2 (mp-715553) | 0.3124 | 0.072 | 2 |
TiO2 (mp-754769) | 0.2556 | 0.053 | 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-8.9148 eV |
Corrected Energy-112.5965 eV
-112.5965 eV = -106.9782 eV (uncorrected energy) - 5.6183 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)