material

Ti3O5

ID:

mp-1147

DOI:

10.17188/1187861


Tags: Titanium oxide (3/5) - L Titanium dititanium(III) oxide - LT

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
-3.398 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
4.19 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Si (mp-149) <1 1 0> <1 0 1> 0.002 211.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.002 325.5
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.003 211.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.007 253.2
BN (mp-984) <1 1 0> <0 0 1> 0.034 303.7
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.041 253.2
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.048 180.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.049 151.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.066 151.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.075 113.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.078 264.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.081 303.7
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.085 211.8
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.086 211.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.089 265.7
C (mp-48) <1 0 0> <1 0 1> 0.090 211.8
BN (mp-984) <1 1 1> <0 0 1> 0.096 303.7
GaP (mp-2490) <1 1 0> <1 0 1> 0.111 211.8
Au (mp-81) <1 1 1> <1 0 1> 0.128 211.8
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.132 211.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.132 265.7
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.134 289.3
C (mp-66) <1 0 0> <1 0 0> 0.142 180.8
AlN (mp-661) <0 0 1> <1 0 1> 0.144 211.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.144 325.5
Ag (mp-124) <1 1 1> <1 0 1> 0.146 211.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.148 180.8
Si (mp-149) <1 0 0> <0 0 1> 0.168 151.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.169 265.7
KCl (mp-23193) <1 1 1> <1 0 1> 0.170 211.8
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.176 211.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.177 151.9
CdS (mp-672) <1 0 1> <1 0 0> 0.181 289.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.183 325.5
Cu (mp-30) <1 0 0> <1 0 0> 0.184 180.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.184 325.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.187 211.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.191 253.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.205 151.9
BN (mp-984) <0 0 1> <1 0 1> 0.215 211.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.216 265.7
Ag (mp-124) <1 1 0> <1 0 1> 0.219 264.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.229 113.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.236 211.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.253 253.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.259 289.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.259 113.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.260 151.9
Al (mp-134) <1 1 1> <0 0 1> 0.260 113.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.264 265.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 145 91 0 -3 0
145 392 131 0 16 0
91 131 281 0 32 0
0 0 0 74 0 -4
-3 16 32 0 90 0
0 0 0 -4 0 58
Compliance Tensor Sij (10-12Pa-1)
6.5 -2 -1.3 0 1 0
-2 3.6 -1 0 -0.4 0
-1.3 -1 4.6 0 -1.5 0
0 0 0 13.5 0 1
1 -0.4 -1.5 0 11.8 0
0 0 0 1 0 17.3
Shear Modulus GV
79 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-9.0056 eV
Corrected Energy
-151.1123 eV
-151.1123 eV = -144.0894 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75194
  • 26492

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)