material

TiS2

ID:

mp-9027

DOI:

10.17188/1312926


Tags: Titanium sulfide

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
-1.693 eV

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

Energy Above Hull / Atom
0.022 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
3.14 g/cm3

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

Decomposes To
TiS2
Band Gap
0.006 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 72042 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 192.8
Mg (mp-153) <0 0 1> <1 1 1> 0.001 167.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 192.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 167.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.004 167.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 96.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.010 192.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.022 192.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.023 136.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.024 167.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.029 192.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.029 289.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.034 167.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.034 192.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.045 136.3
Al (mp-134) <1 1 0> <1 1 0> 0.083 136.3
CdS (mp-672) <1 0 0> <1 0 0> 0.137 289.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.152 289.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.190 192.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.222 289.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.239 289.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.243 136.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.248 167.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.298 136.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.304 167.0
Ge (mp-32) <1 1 1> <1 0 0> 0.336 289.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.339 289.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.341 289.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.385 136.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.410 289.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.466 289.2
C (mp-66) <1 1 0> <1 0 0> 0.523 289.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.526 289.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.787 289.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 33 33 0 0 0
33 102 33 0 0 0
33 33 102 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
11.6 -2.8 -2.8 -0.0 0.0 0.0
-2.8 11.6 -2.8 0.0 -0.0 -0.0
-2.8 -2.8 11.6 0.0 0.0 0.0
-0.0 0.0 0.0 27.5 0.0 0.0
0.0 -0.0 0.0 0.0 27.5 0.0
0.0 -0.0 0.0 0.0 0.0 27.5
Shear Modulus GV
36 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1932 0.001 3
CaPbI4 (mp-754540) 0.1949 0.001 3
CdIBr (mp-1025115) 0.2494 0.019 3
BiTeCl (mp-28944) 0.1408 0.000 3
Li2UBr6 (mp-531472) 0.2563 0.000 3
SrLa6OsI12 (mp-567419) 0.6219 0.000 4
NaLa6OsI12 (mp-569905) 0.5200 0.000 4
LiCaNiF6 (mp-559584) 0.7081 0.011 4
LiCaCoF6 (mp-555529) 0.7069 0.000 4
LiCaNiF6 (mp-608204) 0.6968 0.011 4
PbI2 (mp-640058) 0.1227 0.004 2
PbI2 (mp-540789) 0.1221 0.003 2
PbI2 (mp-22883) 0.1255 0.001 2
PbI2 (mp-22893) 0.1218 0.001 2
SnS2 (mp-1095397) 0.0298 0.011 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv S
Final Energy/Atom
-6.6402 eV
Corrected Energy
-83.7063 eV
Uncorrected energy = -79.6823 eV Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV Corrected energy = -83.7063 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72042
Submitted by
User remarks:
  • Titanium sulfide

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)