material

TiS2

ID:

mp-2156

DOI:

10.17188/1196994


Tags: Titanium sulfide Titanium disulfide - (Cd I2)-type Titanium disulfide

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
-1.720 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
2.87 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 70.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 131.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 70.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.001 175.5
C (mp-48) <1 1 1> <1 1 0> 0.001 303.9
Ni (mp-23) <1 1 1> <0 0 1> 0.001 192.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.005 217.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.005 190.0
TiO2 (mp-390) <1 1 0> <1 1 1> 0.005 157.3
BN (mp-984) <0 0 1> <0 0 1> 0.008 70.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.008 329.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.008 153.5
CdS (mp-672) <1 0 0> <1 0 0> 0.008 87.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.008 65.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 70.8
Au (mp-81) <1 0 0> <0 0 1> 0.009 192.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.011 114.0
SiC (mp-8062) <1 0 0> <1 0 1> 0.012 265.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.012 109.7
C (mp-48) <1 0 0> <1 0 0> 0.013 153.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.014 197.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.015 153.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.016 109.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.017 197.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.017 114.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.018 241.3
C (mp-48) <1 0 1> <1 1 0> 0.019 265.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.019 175.5
C (mp-66) <1 0 0> <1 0 0> 0.020 153.5
Au (mp-81) <1 1 1> <0 0 1> 0.021 30.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 219.3
Au (mp-81) <1 1 0> <1 1 0> 0.025 76.0
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.026 275.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.027 38.0
AlN (mp-661) <1 1 1> <0 0 1> 0.028 171.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.031 65.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.032 341.9
Si (mp-149) <1 1 0> <1 1 0> 0.034 341.9
BN (mp-984) <1 1 0> <1 0 1> 0.036 265.7
InP (mp-20351) <1 1 0> <1 1 0> 0.039 152.0
Te2W (mp-22693) <1 1 0> <1 0 1> 0.047 217.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.048 353.9
Ag (mp-124) <1 1 0> <1 1 0> 0.048 76.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.056 217.4
CdS (mp-672) <1 1 1> <1 0 0> 0.057 153.5
CdS (mp-672) <1 1 0> <1 0 0> 0.057 197.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.059 131.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.060 153.5
ZnO (mp-2133) <1 0 0> <1 0 1> 0.063 120.8
Ag (mp-124) <1 1 1> <0 0 1> 0.067 30.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 25 1 -1 -0 0
25 121 1 1 0 0
1 1 4 0 -0 0
-1 1 0 2 0 0
-0 0 -0 0 2 -1
0 0 0 0 -1 48
Compliance Tensor Sij (10-12Pa-1)
8.7 -1.8 -1.6 6 0 0
-1.8 8.7 -1.6 -6 0 0
-1.6 -1.6 274.4 0 0 0
6 -6 0 563.6 0 0
0 0 0 0 563.6 12.1
0 0 0 0 12.1 21.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
41.75
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: S Ti_pv
Final Energy/Atom
-6.6626 eV
Corrected Energy
-21.3149 eV
-21.3149 eV = -19.9879 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651201
  • 52195
  • 651212
  • 651178
  • 603788
  • 26861
  • 651203
  • 651217
  • 651186
  • 601315
  • 651214
  • 174489
  • 91579
  • 181500
  • 601182
  • 41663

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)