material

TiTe2

ID:

mp-1907

DOI:

10.17188/1193853


Tags: Titanium telluride High pressure experimental phase Titanium(IV) telluride Titanium telluride (1/2)

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
Non-magnetic
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb9IrSe20 (mp-675290) 0.2689 0.043 3
ZrTiTe4 (mp-8677) 0.1956 0.015 3
TiNbS4 (mp-34289) 0.2172 0.020 3
ZrTiSe4 (mp-570062) 0.3609 0.020 3
BiTeI (mp-22965) 0.2697 0.000 3
SrLa6OsI12 (mp-567419) 0.7165 0.000 4
NaLa6OsI12 (mp-569905) 0.6057 0.000 4
NbS2 (mp-995122) 0.1442 0.037 2
VS2 (mp-849054) 0.1816 0.020 2
HfTe2 (mp-32887) 0.1255 0.000 2
VTe2 (mp-1008626) 0.1935 0.015 2
ZrTe2 (mp-1018107) 0.1077 0.000 2
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
None
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
  • 43413
  • 603791
  • 30051
  • 657477
  • 26863
  • 15543
  • 56011
  • 653074
  • 653078
  • 653071
  • 80092
  • 653079
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium telluride (1/2)

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)