material

TiS2

ID:

mp-1008682

DOI:

10.17188/1325102

Warnings: [?]
  1. Volume change > 20.0%

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
-1.274 eV

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

Energy Above Hull / Atom
0.446 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
3.92 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.007 129.2
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.009 139.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.018 248.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.021 119.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.032 39.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.033 99.4
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.034 175.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.035 129.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.039 79.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.040 178.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.042 159.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.045 278.2
Cu (mp-30) <1 1 1> <0 0 1> 0.046 159.0
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.053 306.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.055 318.0
Ni (mp-23) <1 0 0> <0 0 1> 0.059 49.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.062 129.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.062 139.1
Te2W (mp-22693) <1 0 1> <0 0 1> 0.063 99.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.064 222.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.071 318.0
C (mp-48) <1 1 0> <1 0 0> 0.072 301.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.072 159.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.075 170.4
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.077 255.7
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.079 213.1
AlN (mp-661) <1 0 0> <1 0 1> 0.083 31.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.083 288.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.102 158.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.113 210.9
AlN (mp-661) <1 1 0> <0 0 1> 0.116 188.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.120 89.4
Mg (mp-153) <1 0 0> <0 0 1> 0.121 49.7
Mg (mp-153) <0 0 1> <0 0 1> 0.122 69.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.134 301.3
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.137 218.8
C (mp-66) <1 1 0> <1 1 1> 0.139 218.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.147 89.4
CdS (mp-672) <1 0 0> <1 0 1> 0.157 253.8
CdS (mp-672) <0 0 1> <0 0 1> 0.160 318.0
Cu (mp-30) <1 1 0> <1 1 0> 0.160 170.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.161 213.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.174 208.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.180 89.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.182 317.3
Si (mp-149) <1 1 0> <0 0 1> 0.183 208.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.190 129.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.192 89.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.194 255.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.196 69.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 41 60 0 0 0
41 245 60 0 0 0
60 60 36 0 -0 0
0 0 0 17 0 0
0 0 -0 0 17 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
8.3 3.4 -19.6 0 0 0
3.4 8.3 -19.6 0 0 0
-19.6 -19.6 93.4 0 0 0
0 0 0 57.5 0 0
0 0 0 0 57.5 0
0 0 0 0 0 12.6
Shear Modulus GV
47 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
12.83
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ti_pv S
Final Energy/Atom
-6.2162 eV
Corrected Energy
-19.9754 eV
-19.9754 eV = -18.6485 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)