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
Unknown
Formation Energy / Atom
-1.698 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
0.000 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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%)

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)
80 31 31 0 0 0
31 80 31 0 0 0
31 31 80 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)
16 -4.5 -4.5 0 0 0
-4.5 16 -4.5 0 0 0
-4.5 -4.5 16 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 27.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S Ti_pv
Final Energy/Atom
-6.6406 eV
Corrected Energy
-84.9953 eV
-84.9953 eV = -79.6877 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72042

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)