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 Gap1.772 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 86.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.001 | 204.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.006 | 173.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.010 | 43.3 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.012 | 128.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.013 | 231.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.015 | 194.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.019 | 86.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.022 | 204.1 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.030 | 128.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.035 | 194.8 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.036 | 308.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.037 | 231.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.038 | 317.8 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 0.043 | 116.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.043 | 152.0 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.052 | 204.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.053 | 204.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.054 | 204.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.055 | 43.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.056 | 154.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.057 | 128.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.058 | 194.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.063 | 248.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.067 | 207.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.067 | 154.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.067 | 231.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.070 | 154.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.072 | 231.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.073 | 308.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.076 | 124.3 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.078 | 116.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.091 | 231.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.092 | 108.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.092 | 138.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.101 | 110.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.103 | 302.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.108 | 303.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.109 | 231.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.114 | 221.0 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.119 | 128.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.125 | 156.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.128 | 128.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.128 | 303.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.128 | 154.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.129 | 205.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.132 | 194.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.133 | 204.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.138 | 308.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.139 | 152.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
472 | 149 | 149 | 0 | 0 | 0 |
149 | 262 | 168 | 0 | 0 | 0 |
149 | 168 | 262 | 0 | 0 | 0 |
0 | 0 | 0 | 212 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 113 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 6.8 | -3.9 | 0 | 0 | 0 |
-0.9 | -3.9 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 4.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV123 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR204 GPa |
Shear Modulus GVRH110 GPa |
Bulk Modulus KVRH209 GPa |
Elastic Anisotropy1.43 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.20 | 0.00 | 0.00 |
0.00 | 7.55 | 0.00 |
0.00 | 0.00 | 7.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.20 | 0.00 | 0.00 |
0.00 | 9.60 | 0.00 |
0.00 | 0.00 | 9.60 |
Polycrystalline dielectric constant
εpoly∞
8.10
|
Polycrystalline dielectric constant
εpoly
9.46
|
Refractive Index n2.85 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.937 | 10.722 | 12.590 | 5.874 | |||
pack_evans_james | -8.937 | 10.723 | 1.395 | 3.294 | |||
vinet | -8.938 | 10.716 | 12.797 | 5.038 | |||
tait | -8.938 | 10.715 | 1.411 | 5.430 | |||
birch_euler | -8.937 | 10.721 | 1.577 | 0.301 | |||
pourier_tarantola | -8.939 | 10.714 | 0.241 | 2.350 | |||
birch_lagrange | -8.947 | 10.718 | 0.896 | 6.029 | |||
murnaghan | -8.935 | 10.733 | 1.363 | 3.165 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti5NbO12 (mp-758848) | 0.1159 | 0.033 | 3 |
TiVO4 (mp-690490) | 0.0827 | 0.033 | 3 |
CaPbI4 (mp-755056) | 0.1185 | 0.050 | 3 |
SrCa2I6 (mp-755684) | 0.1264 | 0.039 | 3 |
Cr2WO6 (mp-24898) | 0.1335 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2065 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2142 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2484 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2242 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.2020 | 0.065 | 4 |
PbBr2 (mp-862868) | 0.0597 | 0.000 | 2 |
YbCl2 (mp-865716) | 0.0688 | 0.000 | 2 |
TiO2 (mvc-6590) | 0.0494 | 0.037 | 2 |
SiO2 (mp-6947) | 0.0605 | 0.196 | 2 |
YbBr2 (mp-1071541) | 0.0665 | 0.000 | 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-56.3693 eV
Uncorrected energy = -53.6213 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -56.3693 eV
|
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)