material

TiO2

ID:

mp-754672

DOI:

10.17188/1289514


Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.486 eV

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

Energy Above Hull / Atom
0.033 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
2.96 g/cm3

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

Decomposes To
TiO2
Band Gap
2.981 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.002 245.5
InP (mp-20351) <1 0 0> <1 1 1> 0.004 248.4
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.013 342.3
GaN (mp-804) <1 1 1> <0 0 1> 0.014 61.4
CdTe (mp-406) <1 0 0> <1 1 0> 0.014 175.9
PbS (mp-21276) <1 1 0> <0 1 1> 0.015 152.1
InSb (mp-20012) <1 0 0> <1 1 0> 0.015 175.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.017 175.9
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.018 175.9
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.018 53.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.022 152.1
C (mp-66) <1 1 1> <1 1 0> 0.022 175.9
BN (mp-984) <0 0 1> <1 1 0> 0.023 175.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.028 76.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.028 327.3
LaF3 (mp-905) <0 0 1> <0 1 1> 0.030 228.2
GaSe (mp-1943) <1 1 0> <1 1 0> 0.031 117.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.035 204.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.035 175.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.038 102.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.038 224.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.045 266.2
MgO (mp-1265) <1 1 0> <0 1 1> 0.046 76.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.048 58.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.049 163.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.049 294.6
InP (mp-20351) <1 1 0> <0 1 1> 0.051 152.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.051 159.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.052 159.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.052 319.2
CdS (mp-672) <0 0 1> <0 1 1> 0.054 76.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.055 175.9
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.056 245.5
MgO (mp-1265) <1 1 1> <0 1 1> 0.058 190.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.058 58.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.061 53.2
C (mp-48) <1 0 0> <0 0 1> 0.062 265.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.063 327.3
WS2 (mp-224) <0 0 1> <1 0 1> 0.064 53.2
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.064 53.2
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.065 288.6
AlN (mp-661) <1 1 1> <0 1 1> 0.067 114.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.071 143.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.073 225.0
InP (mp-20351) <1 1 1> <0 1 1> 0.073 304.3
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.073 342.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.074 256.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.075 256.5
KCl (mp-23193) <1 1 0> <0 1 1> 0.077 114.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.079 319.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 91 13 0 0 0
91 117 67 0 0 0
13 67 104 0 0 0
0 0 0 49 0 0
0 0 0 0 23 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
24.3 -27.3 14.7 0 0 0
-27.3 44.4 -25.4 0 0 0
14.7 -25.4 24.2 0 0 0
0 0 0 20.4 0 0
0 0 0 0 43.4 0
0 0 0 0 0 51.8
Shear Modulus GV
31 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
4.21
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnOF (mp-765031) 0.6913 0.059 3
LiV(OF)2 (mp-765940) 0.6674 0.064 4
LiV(OF)2 (mp-765790) 0.7183 0.074 4
VO2 (mp-777479) 0.3500 0.039 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv O
Final Energy/Atom
-8.9408 eV
Corrected Energy
-112.9077 eV
-112.9077 eV = -107.2894 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)