material

TiTe
ID:

mp-567832
DOI:

10.17188/1274072

Tags: Titanium telluride (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.606 eV

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

Energy Above Hull / Atom
0.093 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
6.84 g/cm3

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

Decomposes To
Ti5Te4 + Ti3Te4
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 35.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.005 316.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 152.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 35.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 35.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.013 292.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.016 53.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 152.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.021 231.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.025 222.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.031 133.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.031 133.7
InP (mp-20351) <1 1 1> <1 1 0> 0.035 185.3
Mg (mp-153) <1 0 0> <0 0 1> 0.039 199.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.040 222.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.043 139.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.044 46.3
Si (mp-149) <1 0 0> <1 0 0> 0.044 240.7
Mg (mp-153) <1 0 1> <0 0 1> 0.047 152.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.047 240.7
Ge (mp-32) <1 0 0> <1 0 0> 0.048 133.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.048 105.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.050 304.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.052 222.6
GaN (mp-804) <1 0 1> <0 0 1> 0.054 152.3
WS2 (mp-224) <1 1 0> <0 0 1> 0.056 316.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 0> 0.061 185.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.066 107.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.083 347.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.089 175.7
C (mp-48) <0 0 1> <0 0 1> 0.090 46.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.094 133.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.095 213.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.095 222.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.097 240.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.100 152.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.105 304.6
BN (mp-984) <0 0 1> <0 0 1> 0.123 105.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.123 105.4
LaF3 (mp-905) <1 0 1> <1 1 0> 0.126 139.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.129 133.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.134 164.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.137 133.7
BN (mp-984) <1 1 0> <0 0 1> 0.137 304.6
GaN (mp-804) <1 0 0> <0 0 1> 0.140 199.1
TiO2 (mp-390) <1 1 0> <1 0 1> 0.141 262.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.142 53.5
PbS (mp-21276) <1 1 1> <1 1 0> 0.144 185.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.147 152.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.156 240.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
116 53 75 0 0 0
53 116 75 0 0 0
75 75 179 0 0 0
0 0 0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
12.7 -3.3 -4 0 0 0
-3.3 12.7 -4 0 0 0
-4 -4 8.9 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 32.1
Shear Modulus GV
61 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
1.96
Poisson's Ratio
0.25

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3NaFeCl6 (mp-752477) 0.6199 0.060 4
Li8Mn3CrO12 (mp-765119) 0.5592 0.093 4
Li8MnCr3O12 (mp-766919) 0.6321 0.099 4
Li8Mn(FeO4)3 (mp-766973) 0.5644 0.071 4
Li8Cr(FeO4)3 (mp-767681) 0.5637 0.099 4
MnH (mp-24416) 0.0348 0.167 2
VSe (mp-569668) 0.0386 0.407 2
VP (mp-1114) 0.0069 0.000 2
TiS (mp-554462) 0.0337 0.049 2
TiSe (mp-568789) 0.0429 0.039 2
LiNbS2 (mp-7936) 0.1622 0.000 3
FeWN2 (mp-29076) 0.2049 0.000 3
Mn2SbTe (mp-675433) 0.2681 0.269 3
CrWN2 (mp-15226) 0.2650 0.059 3
LiNbSe2 (mp-1025496) 0.1418 0.000 3
Xe (mp-979286) 0.5382 0.006 1
Bi (mp-567379) 0.6951 0.047 1
Sb (mp-632286) 0.7242 0.062 1
Na (mp-999501) 0.2126 0.129 1
Li (mp-604313) 0.6956 0.282 1
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
30
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Te
Final Energy/Atom
-6.1264 eV
Corrected Energy
-24.5054 eV
-24.5054 eV = -24.5054 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 653080
Submitted by

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)