material

TiS2

ID:

mp-558110

DOI:

10.17188/1270160


Tags: Tin titanium sulfide (1.2/1/3.2) Antimony titanium sulfide (1.15/1/3.15) - (Ti S2)-part Mercury titanium sulfide (1.24/1/2)

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
-1.717 eV

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

Energy Above Hull / Atom
0.003 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
2.15 g/cm3

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

Decomposes To
TiS2
Band Gap
0.013 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
R3m [166]
Hall
-R 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]
YVO4 (mp-19133) <0 0 1> <1 0 1> -0.006 266.0
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.004 264.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 70.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.002 176.2
Au (mp-81) <1 1 1> <0 0 1> 0.002 30.2
Au (mp-81) <1 0 0> <0 0 1> 0.003 191.3
BN (mp-984) <1 1 1> <1 0 1> 0.005 266.0
AlN (mp-661) <1 0 0> <0 0 1> 0.012 251.7
AlN (mp-661) <1 1 1> <0 0 1> 0.012 171.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.013 264.2
Ag (mp-124) <1 0 0> <0 0 1> 0.013 191.3
CdS (mp-672) <1 0 0> <0 0 1> 0.013 201.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.013 70.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.015 130.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.016 70.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.016 352.4
Ag (mp-124) <1 1 1> <0 0 1> 0.027 30.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 120.8
BN (mp-984) <0 0 1> <0 0 1> 0.035 70.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.041 191.3
InP (mp-20351) <1 1 0> <1 1 0> 0.054 152.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.061 110.7
Cu (mp-30) <1 0 0> <0 0 1> 0.085 211.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.104 191.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.116 130.9
Al (mp-134) <1 0 0> <0 0 1> 0.146 181.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.148 251.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.156 70.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.170 161.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.178 281.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.190 181.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.196 352.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.220 191.3
Ag (mp-124) <1 1 0> <0 0 1> 0.226 120.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.227 152.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.237 161.1
BN (mp-984) <1 1 0> <0 0 1> 0.238 271.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.240 161.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.245 352.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.262 152.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.269 312.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.298 312.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.309 312.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.309 90.6
Au (mp-81) <1 1 0> <0 0 1> 0.310 120.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.312 152.6
Cu (mp-30) <1 1 0> <0 0 1> 0.330 151.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.337 141.0
C (mp-48) <1 0 0> <0 0 1> 0.339 251.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.340 221.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 19 -1 -0 -0 0
19 91 -1 0 0 0
-1 -1 -2 -0 0 -0
-0 0 -0 -0 -0 0
-0 0 0 -0 -0 -0
0 0 -0 0 -0 36
Compliance Tensor Sij (10-12Pa-1)
11.5 -2.4 -2.1 -1.2 0 0
-2.4 11.5 -2.1 1.2 0 0
-2.1 -2.1 -424.1 0 0 0
-1.2 1.2 0 -13605.7 0 0
0 0 0 0 -13605.7 -2.4
0 0 0 0 -2.4 27.9
Shear Modulus GV
18 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
-2 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
-511.64
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
200
U Values
--
Pseudopotentials
VASP PAW: Ti_pv S
Final Energy/Atom
-6.6595 eV
Corrected Energy
-21.3054 eV
-21.3054 eV = -19.9785 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56496
  • 79803
  • 41092

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)