material

TiO2
ID:

mp-9173
DOI:

10.17188/1313030

Tags: Titanium dioxide - R

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
-3.459 eV

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

Energy Above Hull / Atom
0.059 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
3.75 g/cm3

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

Decomposes To
TiO2
Band Gap
2.476 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 ↑ ↓

  • 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]
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.000 160.6
InP (mp-20351) <1 0 0> <0 0 1> 0.003 177.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.003 248.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.003 224.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.004 189.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.011 248.7
Al (mp-134) <1 1 1> <1 0 1> 0.013 199.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.013 199.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 166.1
Ge (mp-32) <1 0 0> <1 1 0> 0.016 166.1
GaAs (mp-2534) <1 0 0> <1 1 0> 0.023 166.1
CsI (mp-614603) <1 0 0> <1 0 1> 0.027 248.7
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.029 276.9
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.035 199.0
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.035 199.0
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.035 166.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 222.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.038 221.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.040 266.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.041 237.4
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.041 313.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.046 222.3
GaTe (mp-542812) <1 0 0> <0 1 1> 0.046 224.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.047 163.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.049 59.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.051 251.9
Si (mp-149) <1 1 0> <0 0 1> 0.053 251.9
Ni (mp-23) <1 0 0> <1 0 1> 0.053 49.7
C (mp-48) <1 0 0> <0 0 1> 0.055 192.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.057 222.3
WS2 (mp-224) <0 0 1> <1 0 1> 0.060 248.7
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.060 248.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.066 55.4
BN (mp-984) <1 0 0> <0 0 1> 0.072 192.6
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.075 160.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.084 222.3
GaN (mp-804) <1 0 0> <0 1 0> 0.085 199.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.086 177.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.089 55.4
C (mp-48) <1 1 0> <0 0 1> 0.093 296.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.093 266.7
AlN (mp-661) <1 1 1> <0 1 1> 0.096 224.8
LiF (mp-1138) <1 1 1> <1 0 1> 0.100 199.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.105 248.7
Al (mp-134) <1 0 0> <1 1 1> 0.106 114.7
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.112 353.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.114 251.9
InP (mp-20351) <1 1 0> <0 0 1> 0.115 148.2
C (mp-66) <1 1 0> <0 0 1> 0.117 88.9
AlN (mp-661) <1 0 0> <1 0 0> 0.118 47.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
108 69 44 0 0 0
69 146 46 0 0 0
44 46 334 0 0 0
0 0 0 81 0 0
0 0 0 0 44 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
13.6 -6.2 -1 0 0 0
-6.2 10 -0.5 0 0 0
-1 -0.5 3.2 0 0 0
0 0 0 12.3 0 0
0 0 0 0 22.9 0
0 0 0 0 0 26.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
1.73
Poisson's Ratio
0.26

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -8.915 11.809 11.103 5.795
pack_evans_james -8.915 11.809 1.230 3.268
vinet -8.916 11.802 11.283 4.996
tait -8.915 11.801 1.245 5.403
birch_euler -8.915 11.808 1.391 0.274
pourier_tarantola -8.917 11.800 0.213 2.322
birch_lagrange -8.924 11.804 0.789 6.005
murnaghan -8.913 11.820 1.202 3.140
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaAl(WO4)2 (mvc-640) 0.5513 0.074 4
AlRe(WO4)2 (mvc-735) 0.5807 0.175 4
LiV3O5F3 (mp-764776) 0.5636 0.044 4
LiMn3(OF3)2 (mp-767084) 0.5674 0.016 4
Ti3Nb2V3O16 (mp-770898) 0.5623 0.092 4
FeO2 (mvc-12905) 0.5006 0.154 2
VO2 (mvc-12077) 0.2469 0.080 2
TiO2 (mvc-12404) 0.1885 0.061 2
VO2 (mp-715553) 0.3907 0.072 2
TiO2 (mp-754769) 0.1932 0.052 2
FeOF (mp-691107) 0.4068 0.068 3
FeOF (mp-762996) 0.3946 0.063 3
FeOF (mp-763016) 0.4114 0.062 3
FeOF (mp-763180) 0.3571 0.062 3
FeOF (mp-780817) 0.4172 0.062 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.9142 eV
Corrected Energy
-112.5883 eV
-112.5883 eV = -106.9700 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 75179
Submitted by

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)