material

TiS3
ID:

mp-9920
DOI:

10.17188/1316982

Tags: Titanium sulfide (1/3)

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
-1.463 eV

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

Energy Above Hull / Atom
0.000 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
2.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.232 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 42072 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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]
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.002 183.3
CdS (mp-672) <1 0 1> <1 0 1> 0.005 229.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.007 260.1
YVO4 (mp-19133) <0 0 1> <1 0 -1> 0.010 105.6
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.013 288.3
Au (mp-81) <1 1 0> <1 0 0> 0.014 97.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.014 130.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.017 260.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.019 230.7
NaCl (mp-22862) <1 0 0> <1 0 1> 0.021 191.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.021 227.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.023 288.3
CdS (mp-672) <1 0 0> <1 0 -1> 0.027 140.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.028 238.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.029 288.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.029 191.3
Ag (mp-124) <1 1 0> <1 0 0> 0.029 97.5
AlN (mp-661) <0 0 1> <1 0 0> 0.029 195.1
Ag (mp-124) <1 0 0> <1 1 0> 0.030 230.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.031 238.1
BN (mp-984) <1 0 0> <0 1 1> 0.031 151.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.033 191.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.035 325.1
CdWO4 (mp-19387) <1 0 0> <1 0 -1> 0.035 246.5
C (mp-48) <1 1 0> <1 0 1> 0.041 267.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.043 288.3
CdS (mp-672) <1 1 0> <1 0 1> 0.045 153.1
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.047 176.1
Al (mp-134) <1 0 0> <1 0 1> 0.047 191.3
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.048 288.3
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.048 176.1
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.049 176.1
LiAlO2 (mp-3427) <1 0 0> <1 1 -1> 0.051 236.9
YAlO3 (mp-3792) <0 1 1> <1 1 -1> 0.051 236.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.053 130.0
MgO (mp-1265) <1 1 1> <1 0 -1> 0.058 246.5
Mg (mp-153) <1 1 1> <1 1 1> 0.063 61.1
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.065 267.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.067 357.6
GaN (mp-804) <1 1 1> <1 1 1> 0.069 61.1
Mg (mp-153) <1 0 0> <1 1 -1> 0.070 118.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.071 326.4
AlN (mp-661) <1 1 0> <0 0 1> 0.071 137.4
TiO2 (mp-2657) <1 1 0> <1 0 -1> 0.072 211.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.073 114.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.076 238.1
InP (mp-20351) <1 1 0> <1 0 0> 0.076 97.5
GaN (mp-804) <1 0 0> <1 1 -1> 0.076 118.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.077 288.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.078 326.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
8 3 -0 0 0 0
3 141 16 0 -0 0
-0 16 85 0 0 0
0 0 0 28 0 -0
0 -0 0 0 1 0
0 0 0 -0 0 2
Compliance Tensor Sij (10-12Pa-1)
120.8 -3.1 0.8 0 -29.4 0
-3.1 7.3 -1.4 0 2.8 0
0.8 -1.4 12 0 -5 0
0 0 0 36 0 1.5
-29.4 2.8 -5 0 1096.7 0
0 0 0 1.5 0 656
Shear Modulus GV
20 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
38.45
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.95 0.00 -0.00
0.00 15.32 0.00
-0.00 0.00 9.83
Dielectric Tensor εij (total)
5.10 0.00 -0.01
0.00 27.53 0.00
-0.01 0.00 11.25
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
10.04
Polycrystalline dielectric constant εpoly
(total)
14.62
Refractive Index n
3.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb2MnS4 (mp-675252) 0.6798 0.282 3
BaCaI4 (mp-859135) 0.6671 0.092 3
Rb4Cl2O (mp-38099) 0.6814 0.046 3
ZrGeTe4 (mp-13542) 0.6897 0.000 3
K(USe3)2 (mp-12414) 0.6813 0.000 3
SmMnSbO (mp-510488) 0.7494 0.090 4
HfS3 (mp-9922) 0.1819 0.000 2
USe3 (mp-9429) 0.3130 0.018 2
HfSe3 (mp-15622) 0.2173 0.000 2
ZrS3 (mp-9921) 0.2142 0.000 2
ZrSe3 (mp-1683) 0.2156 0.000 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
-6.0414 eV
Corrected Energy
-51.3493 eV
Uncorrected energy = -48.3313 eV Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV Corrected energy = -51.3493 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42072
  • 604398
  • 651177
  • 651219
Submitted by
User remarks:
  • Titanium sulfide (1/3)

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)