material

TiTe2

ID:

mp-1907

DOI:

10.17188/1193853


Tags: Titanium(IV) telluride Titanium telluride (1/2) Titanium telluride

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
-0.696 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
5.97 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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 197.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 197.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.010 197.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.011 312.4
C (mp-48) <0 0 1> <0 0 1> 0.012 37.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.014 257.2
Au (mp-81) <1 1 0> <1 1 0> 0.019 267.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.025 86.6
Ag (mp-124) <1 1 0> <1 1 0> 0.025 267.8
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.027 257.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.028 178.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.031 235.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.035 267.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.037 37.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.038 154.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.039 154.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.039 86.6
AlN (mp-661) <0 0 1> <0 0 1> 0.041 111.3
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.042 138.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.043 309.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.044 235.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.044 154.6
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.048 185.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.048 223.1
MgO (mp-1265) <1 0 0> <1 0 1> 0.049 142.9
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.050 231.5
Al (mp-134) <1 0 0> <1 0 1> 0.052 257.2
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.054 277.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.054 272.2
Cu (mp-30) <1 1 0> <1 0 1> 0.055 257.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.060 178.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.067 92.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.067 267.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.069 197.9
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.070 138.9
WS2 (mp-224) <1 1 0> <1 0 1> 0.074 314.4
CdS (mp-672) <1 1 1> <1 1 0> 0.075 312.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.078 206.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.082 283.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.082 309.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.084 228.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.086 180.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.092 197.9
Ni (mp-23) <1 1 1> <0 0 1> 0.093 86.6
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.095 231.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.097 136.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.097 77.3
Al (mp-134) <1 1 0> <0 0 1> 0.105 185.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.106 283.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 19 9 -3 0 0
19 70 9 3 0 0
9 9 10 0 0 0
-3 3 0 8 0 0
0 0 0 0 8 -3
0 0 0 0 -3 25
Compliance Tensor Sij (10-12Pa-1)
17.2 -3.4 -12.5 7.6 0 0
-3.4 17.2 -12.5 -7.6 0 0
-12.5 -12.5 119.8 0 0 0
7.6 -7.6 0 131.4 0 0
0 0 0 0 131.4 15.2
0 0 0 0 15.2 41.1
Shear Modulus GV
16 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
5.07
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Te
Final Energy/Atom
-5.4232 eV
Corrected Energy
-16.2695 eV
-16.2695 eV = -16.2695 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653071
  • 30051
  • 657477
  • 56011
  • 603791
  • 653079
  • 653074
  • 43413
  • 653078
  • 15543
  • 26863
  • 80092

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)