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-3.447 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.232 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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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] |
---|---|---|---|---|
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.004 | 170.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.014 | 250.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.017 | 279.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.022 | 214.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 0.027 | 158.9 |
WS2 (mp-224) | <1 0 1> | <1 1 -1> | 0.028 | 278.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.037 | 190.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.039 | 299.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.042 | 299.9 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.047 | 219.1 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.049 | 299.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.051 | 223.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.051 | 190.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.053 | 190.9 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 0.054 | 306.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.054 | 121.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.054 | 119.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.056 | 119.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.066 | 95.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.067 | 214.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.071 | 125.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.073 | 224.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 0.073 | 94.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.074 | 139.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 0.078 | 170.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.081 | 170.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 0.083 | 267.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 -1> | 0.084 | 238.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.086 | 104.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.086 | 170.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 0.089 | 158.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 0.091 | 157.0 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.092 | 272.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.095 | 314.2 |
SiC (mp-7631) | <0 0 1> | <1 1 -1> | 0.098 | 158.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.099 | 170.4 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.102 | 170.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.104 | 170.4 |
SiC (mp-11714) | <0 0 1> | <1 1 -1> | 0.104 | 158.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.105 | 275.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 0.106 | 170.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.109 | 121.7 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 0.124 | 306.7 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 0.124 | 198.6 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.126 | 299.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.128 | 136.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.133 | 299.9 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 0.136 | 158.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.142 | 209.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.152 | 139.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
249 | 96 | 57 | 0 | -0 | 0 |
96 | 338 | 108 | 0 | -20 | 0 |
57 | 108 | 315 | 0 | -61 | 0 |
0 | 0 | 0 | 106 | 0 | -5 |
-0 | -20 | -61 | 0 | 85 | 0 |
0 | 0 | 0 | -5 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -1.2 | -0.6 | 0 | -0.6 | 0 |
-1.2 | 3.6 | -1 | 0 | 0.1 | 0 |
-0.6 | -1 | 4.1 | 0 | 2.7 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0.9 |
-0.6 | 0.1 | 2.7 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0.9 | 0 | 20.3 |
Shear Modulus GV91 GPa |
Bulk Modulus KV158 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.26 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.909 | 9.982 | 13.347 | 5.831 | |||
pack_evans_james | -8.908 | 9.983 | 1.479 | 3.280 | |||
vinet | -8.910 | 9.977 | 13.565 | 5.015 | |||
tait | -8.909 | 9.976 | 1.496 | 5.415 | |||
birch_euler | -8.909 | 9.982 | 1.672 | 0.287 | |||
pourier_tarantola | -8.911 | 9.975 | 0.256 | 2.334 | |||
birch_lagrange | -8.919 | 9.979 | 0.949 | 6.014 | |||
murnaghan | -8.907 | 9.993 | 1.445 | 3.152 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZr7O16 (mp-752503) | 0.3873 | 0.024 | 3 |
TaNO (mp-4165) | 0.4311 | 0.000 | 3 |
CeZr11O24 (mp-752706) | 0.3959 | 0.017 | 3 |
Zr15VO32 (mp-765884) | 0.4003 | 0.015 | 3 |
NbNO (mp-7596) | 0.3879 | 0.000 | 3 |
Li3NbOF6 (mp-769384) | 0.7215 | 0.046 | 4 |
ZrO2 (mp-2858) | 0.3393 | 0.000 | 2 |
HfO2 (mp-775757) | 0.4147 | 0.010 | 2 |
HfO2 (mp-352) | 0.3093 | 0.000 | 2 |
NbO2 (mp-776975) | 0.4877 | 0.072 | 2 |
ZrO2 (mp-776404) | 0.4303 | 0.009 | 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-8.9087 eV |
Corrected Energy-112.5225 eV
-112.5225 eV = -106.9041 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)