material

Ti2O

ID:

mp-1215

DOI:

10.17188/1188602


Tags: Titanium oxide (2/1)

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
-2.043 eV

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

Energy Above Hull / Atom
0.000 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.005 192.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.007 179.0
Si (mp-149) <1 0 0> <1 0 1> 0.009 179.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.016 161.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.020 277.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.020 100.2
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.022 179.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 100.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.036 223.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 100.2
GaN (mp-804) <1 0 1> <1 0 0> 0.040 57.3
GaSe (mp-1943) <1 0 0> <1 1 0> 0.044 273.0
SiC (mp-11714) <1 0 0> <1 1 1> 0.055 155.9
AlN (mp-661) <1 1 1> <1 0 1> 0.062 113.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.077 97.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.084 223.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.093 146.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.094 215.7
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.094 223.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.097 113.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.098 214.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.101 23.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.103 315.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.108 215.7
C (mp-48) <0 0 1> <0 0 1> 0.112 69.3
LaF3 (mp-905) <1 1 0> <1 0 1> 0.112 276.6
Cu (mp-30) <1 1 0> <1 1 0> 0.114 74.5
NaCl (mp-22862) <1 1 0> <1 1 1> 0.114 181.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.121 113.9
Mg (mp-153) <1 0 1> <1 0 0> 0.122 57.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.130 113.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.132 100.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.135 148.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.139 229.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.160 69.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.160 215.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.162 315.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.170 30.8
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.171 113.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.173 100.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.177 198.5
TiO2 (mp-390) <1 1 0> <1 0 1> 0.179 211.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.189 157.6
Au (mp-81) <1 1 0> <0 0 1> 0.192 123.3
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.192 81.3
AlN (mp-661) <0 0 1> <0 0 1> 0.196 100.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.197 155.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.197 215.7
Al (mp-134) <1 1 0> <1 0 1> 0.211 113.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.217 23.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 93 115 38 0 0
93 331 115 -38 0 0
115 115 346 0 0 0
38 -38 0 105 0 0
0 0 0 0 105 38
0 0 0 0 38 119
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -1 -1.7 0 0
-0.9 3.8 -1 1.7 0 0
-1 -1 3.5 0 0 0
-1.7 1.7 0 10.7 0 0
0 0 0 0 10.7 -3.4
0 0 0 0 -3.4 9.5
Shear Modulus GV
112 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.7191 eV
Corrected Energy
-26.8596 eV
-26.8596 eV = -26.1574 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99784
  • 24081
  • 23574

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)