material

TiS

ID:

mp-554462

DOI:

10.17188/1267911


Tags: Titanium sulfide (1/1)

Material Details

Final Magnetic Moment
0.002 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
-1.753 eV

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

Energy Above Hull / Atom
0.049 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
4.46 g/cm3

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

Decomposes To
TiS
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 229.2
Ni (mp-23) <1 1 1> <0 0 1> 0.010 64.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.011 229.2
Ag (mp-124) <1 1 1> <0 0 1> 0.024 119.2
C (mp-48) <0 0 1> <0 0 1> 0.025 36.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.031 119.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.033 337.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.045 91.7
Cu (mp-30) <1 0 0> <1 0 0> 0.052 105.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.054 105.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.056 229.2
Ge (mp-32) <1 1 1> <0 0 1> 0.061 174.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.068 105.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.072 146.2
Au (mp-81) <1 1 1> <0 0 1> 0.085 119.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.088 182.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.097 182.7
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.104 322.1
BN (mp-984) <1 1 1> <1 0 0> 0.117 274.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.120 232.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.127 256.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.130 174.2
Al (mp-134) <1 1 0> <1 1 0> 0.131 182.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.140 229.2
GaN (mp-804) <1 1 0> <1 1 0> 0.153 146.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.154 263.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.163 155.9
GaN (mp-804) <1 0 0> <1 0 0> 0.164 84.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.165 263.7
Ni (mp-23) <1 1 0> <0 0 1> 0.175 137.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.185 174.2
C (mp-48) <1 1 0> <0 0 1> 0.189 265.9
C (mp-66) <1 1 0> <1 0 0> 0.189 232.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.198 320.9
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.199 256.8
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.204 119.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.207 182.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.211 256.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.225 274.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.226 55.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.233 55.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.233 182.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.234 232.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.240 174.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.247 91.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.252 165.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.257 165.1
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.257 75.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.260 91.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 96 96 0 0 0
96 194 96 0 0 0
96 96 299 0 0 0
0 0 0 159 0 0
0 0 0 0 159 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.9 -1.4 0 0 0
-2.9 7.3 -1.4 0 0 0
-1.4 -1.4 4.2 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 20.4
Shear Modulus GV
100 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
1.60
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ti_pv S
Final Energy/Atom
-7.4341 eV
Corrected Energy
-31.0632 eV
-31.0632 eV = -29.7363 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76036

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)