material

TiO2

ID:

mp-1079207


Tags: Titanium dioxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.193 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.326 eV

The 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.

Density
5.16 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TiO2
Band Gap
0.887 eV

In 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.

Space Group

Hermann Mauguin
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNiP (mp-975423) 0.1261 0.000 3
FeCoAs (mp-675526) 0.2099 0.066 3
CrNiAs (mp-4989) 0.2003 0.000 3
NiPRh (mp-1079265) 0.1855 0.064 3
FeNiP (mp-1080653) 0.1371 0.016 3
Yb3In3Ge2Au (mp-981207) 0.4137 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.5243 0.008 4
LiYb2InGe2 (mp-977355) 0.6063 0.000 4
LiCa2InGe2 (mp-570850) 0.6079 0.000 4
U3Al3NiRu2 (mp-1080528) 0.4710 0.099 4
Fe2P (mp-778) 0.2134 0.000 2
BaCl2 (mp-567680) 0.2288 0.030 2
Co2P (mp-13446) 0.1216 0.024 2
Ni2P (mp-21167) 0.1853 0.003 2
Co2As (mp-1079254) 0.1617 0.075 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Mesoporous TiO2 photocatalysts have been synthesized using polyethylene glycol (PEG) as a template direction agent in diluted acetic acid aqueous solution. This medium slows down the hydrolysis reacti [...]
Aluminum pillared clay (Al-PILC) and platinum impregnated pillared clay (Pt/Al-PILC) were prepared, characterized and tested as catalysts in adipic ester hydrogenation. Results were compared with thos [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.6472 eV
Corrected Energy
-82.0388 eV
-82.0388 eV = -77.8251 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 189324
Submitted by
User remarks:
  • Titanium dioxide

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)