material

TiO2

ID:

mp-390

DOI:

10.17188/1207597


Tags: Titanium oxide Titanium oxide - anatase, nanocrystalline Anatase Titanium oxide - nanocrystalline Anatase, nanocrystalline

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
Unknown
Formation Energy / Atom
-3.512 eV

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

Energy Above Hull / Atom
0.006 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
3.77 g/cm3

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

Decomposes To
TiO2
Band Gap
2.052 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 72.4
Al (mp-134) <1 0 0> <0 0 1> 0.001 130.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 130.4
GaSe (mp-1943) <1 0 1> <0 0 1> 0.008 275.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.014 198.7
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.014 209.4
SiC (mp-7631) <1 1 1> <0 0 1> 0.015 246.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.021 72.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.024 72.4
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.031 259.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.032 130.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.036 111.0
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.045 209.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.049 101.4
C (mp-66) <1 0 0> <0 0 1> 0.051 115.9
LaF3 (mp-905) <1 0 1> <1 1 0> 0.078 209.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.082 111.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.099 314.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.105 159.4
BN (mp-984) <0 0 1> <0 0 1> 0.109 115.9
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.112 259.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.112 259.1
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.114 159.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.116 159.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.117 130.4
SiC (mp-11714) <1 1 1> <1 1 1> 0.118 54.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.119 231.8
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.120 209.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.132 217.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.134 260.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.134 157.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.140 111.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.145 52.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.152 115.9
BN (mp-984) <1 0 0> <0 0 1> 0.164 57.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.167 119.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.179 130.4
Ni (mp-23) <1 1 1> <1 0 1> 0.183 318.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.185 217.2
C (mp-48) <1 1 1> <0 0 1> 0.187 333.2
C (mp-48) <1 0 1> <1 1 0> 0.188 157.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.188 52.3
GaN (mp-804) <0 0 1> <0 0 1> 0.196 159.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.197 157.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.210 289.7
Cu (mp-30) <1 0 0> <0 0 1> 0.211 115.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.211 104.7
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.211 209.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.212 130.4
Al (mp-134) <1 1 1> <1 0 0> 0.217 111.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
321 149 141 0 0 0
149 321 141 0 0 0
141 141 185 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
4.9 -0.9 -3 0 0 0
-0.9 4.9 -3 0 0 0
-3 -3 10 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 17.2
Shear Modulus GV
57 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.9673 eV
Corrected Energy
-56.6130 eV
-56.6130 eV = -53.8038 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202242
  • 202243
  • 76173
  • 156838
  • 93098
  • 154610
  • 96946
  • 161908
  • 200392
  • 92363
  • 44882
  • 24276
  • 31064
  • 63711
  • 159910
  • 94566
  • 154601
  • 154602
  • 154603
  • 154604
  • 154607
  • 154608
  • 154609
  • 172914
  • 172916
  • 9852
  • 9853
  • 9854
  • 9855

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)