material

Ti2O3

ID:

mp-458

DOI:

10.17188/1208265


Tags: Titanium(III) oxide Titanium oxide (1/1.51) Titanium oxide (2/3)

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
Unknown
Formation Energy / Atom
-3.318 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
4.51 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
R3c [167]
Hall
-R 3 2"c
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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 22.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.002 203.8
Mg (mp-153) <0 0 1> <0 0 1> 0.002 271.7
Au (mp-81) <1 1 1> <0 0 1> 0.003 90.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 158.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.020 286.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.026 158.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.028 271.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.029 271.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.029 215.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.030 158.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 158.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.032 124.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.032 215.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.036 67.9
Ag (mp-124) <1 1 1> <0 0 1> 0.039 90.6
Ag (mp-124) <1 0 0> <0 0 1> 0.040 362.3
BN (mp-984) <0 0 1> <0 0 1> 0.045 203.8
C (mp-48) <0 0 1> <0 0 1> 0.066 67.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.074 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.076 67.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.077 143.3
Au (mp-81) <1 0 0> <0 0 1> 0.092 362.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.095 271.7
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.098 75.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.105 67.9
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.115 126.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.120 67.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.121 67.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.125 71.7
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.125 124.1
Si (mp-149) <1 1 0> <0 0 1> 0.128 339.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.131 339.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.133 339.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.136 294.4
Mg (mp-153) <1 0 1> <0 0 1> 0.145 317.0
CdS (mp-672) <1 0 1> <1 0 1> 0.150 225.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.156 67.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.173 286.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.180 294.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.188 294.4
Cu (mp-30) <1 0 0> <1 0 1> 0.203 225.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.204 67.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.204 294.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.206 339.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.212 286.7
AlN (mp-661) <0 0 1> <0 0 1> 0.213 158.5
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.221 225.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.222 215.0
AlN (mp-661) <1 1 1> <1 1 1> 0.240 252.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 162 160 -6 0 0
162 334 160 6 0 0
160 160 310 0 0 -0
-6 6 0 93 -0 0
0 0 0 -0 93 -6
0 -0 -0 0 -6 86
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.4 -1.6 0.4 0 0
-1.4 4.4 -1.6 -0.4 0 0
-1.6 -1.6 4.8 0 0 0
0.4 -0.4 0 10.8 0 0
0 0 0 0 10.8 0.8
0 0 0 0 0.8 11.7
Shear Modulus GV
87 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
216 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-9.0176 eV
Corrected Energy
-94.3902 eV
-94.3902 eV = -90.1764 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77696
  • 28353
  • 28354
  • 1462
  • 29286
  • 33640
  • 9646
  • 6095
  • 9648
  • 25779
  • 24293
  • 9654
  • 9655
  • 9656
  • 9657
  • 9658
  • 9647
  • 647550
  • 54175

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)