material

TiS2

ID:

mp-558110

DOI:

10.17188/1270160


Tags: Antimony titanium sulfide (1.15/1/3.15) - (Ti S2)-part Tin titanium sulfide (1.2/1/3.2) 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
NM
Formation Energy / Atom
-1.706 eV

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

Energy Above Hull / Atom
0.010 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
0.019 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCaNiF6 (mp-559584) 0.7119 0.011 4
LiCaCrF6 (mp-565468) 0.7146 0.080 4
NaLa6OsI12 (mp-569905) 0.6777 0.000 4
LiCaGaF6 (mp-12829) 0.7170 0.000 4
SrLa6OsI12 (mp-567419) 0.7069 0.000 4
CoO2 (mvc-13108) 0.4560 0.006 2
NiO2 (mvc-11545) 0.4010 0.124 2
CrS2 (mvc-13555) 0.4272 0.011 2
NiO2 (mp-35925) 0.3988 0.124 2
NiO2 (mp-715436) 0.4369 0.124 2
NbIrS4 (mp-33670) 0.5123 0.103 3
Na2UI6 (mp-23546) 0.5026 0.504 3
ZrTiSe4 (mp-570062) 0.5253 0.022 3
HfTeSe4 (mp-989651) 0.4793 0.018 3
Mn3BiO8 (mp-773993) 0.5367 0.060 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv S
Final Energy/Atom
-6.6526 eV
Corrected Energy
-21.2848 eV
-21.2848 eV = -19.9578 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56496
  • 41092
  • 79803
Submitted by
User remarks:
  • Antimony titanium sulfide (1.15/1/3.15) - (Ti S2)-part

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)