material

TiO2

ID:

mp-430

DOI:

10.17188/1208044


Tags: Titanium oxide - HP

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
-3.453 eV

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

Energy Above Hull / Atom
0.065 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
4.43 g/cm3

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

Decomposes To
TiO2
Band Gap
2.239 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
91 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.9080 eV
Corrected Energy
-112.5149 eV
-112.5149 eV = -106.8966 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154035
  • 154036

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)