material

Ti3Te4

ID:

mp-15669

DOI:

10.17188/1191310


Tags: Titanium telluride (3/4)

Material Details

Final Magnetic Moment
0.253 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
-0.718 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
6.39 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

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]
BaF2 (mp-1029) <1 1 0> <1 0 -1> 0.007 336.2
GaSe (mp-1943) <1 0 0> <1 0 0> 0.008 135.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.015 243.0
C (mp-66) <1 0 0> <1 0 -1> 0.022 192.1
BaTiO3 (mp-5986) <1 0 0> <1 1 -1> 0.029 101.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.042 72.1
AlN (mp-661) <1 0 1> <1 0 -1> 0.049 144.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.051 108.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.054 279.5
C (mp-48) <1 0 1> <1 0 -1> 0.065 240.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.070 243.0
BN (mp-984) <1 0 0> <1 0 -1> 0.071 96.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.073 351.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.080 274.8
Te2W (mp-22693) <0 0 1> <0 1 0> 0.098 89.2
Ga2O3 (mp-886) <1 0 -1> <1 0 -1> 0.098 192.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.102 189.0
Mg (mp-153) <1 0 0> <0 1 0> 0.107 267.5
GaN (mp-804) <1 0 0> <1 0 0> 0.111 216.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.113 324.1
BN (mp-984) <0 0 1> <1 0 0> 0.114 216.0
Ni (mp-23) <1 1 0> <1 0 0> 0.117 189.0
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.119 240.2
SiC (mp-8062) <1 1 0> <0 1 0> 0.124 267.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.131 297.1
SiC (mp-8062) <1 1 1> <0 1 0> 0.133 267.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.136 297.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.139 243.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.139 297.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 216.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.147 351.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.153 351.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.155 351.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.156 162.0
Ge (mp-32) <1 0 0> <1 0 0> 0.158 297.1
CdWO4 (mp-19387) <0 1 1> <1 1 -1> 0.160 202.6
Cu (mp-30) <1 1 1> <1 0 0> 0.164 297.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.164 274.8
Te2W (mp-22693) <1 0 0> <1 0 1> 0.167 288.3
Mg (mp-153) <0 0 1> <1 0 0> 0.180 270.0
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.184 267.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.189 267.5
Al (mp-134) <1 0 0> <1 0 0> 0.197 297.1
Mg (mp-153) <1 1 0> <1 0 0> 0.198 351.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.202 274.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.210 186.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.213 216.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.216 351.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.225 270.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.226 270.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 41 52 0 -1 0
41 100 31 0 9 0
52 31 100 0 9 0
0 0 0 41 0 7
-1 9 9 0 53 0
0 0 0 7 0 54
Compliance Tensor Sij (10-12Pa-1)
18.2 -5.2 -8.1 0 2.6 0
-5.2 12.6 -1 0 -2.1 0
-8.1 -1 14.8 0 -2.5 0
0 0 0 25.1 0 -3.3
2.6 -2.1 -2.5 0 19.7 0
0 0 0 -3.3 0 19
Shear Modulus GV
41 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Te
Final Energy/Atom
-5.8986 eV
Corrected Energy
-41.2901 eV
-41.2901 eV = -41.2901 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43412

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)