material

TiS3

ID:

mp-9920

DOI:

10.17188/1316982

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.466 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
0.228 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
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)
120.7 -3.1 0.8 0 -29.3 0
-3.1 7.3 -1.4 0 2.8 0
0.8 -1.4 12 0 -5 0
0 0 0 36 0 1.3
-29.3 2.8 -5 0 1096.7 0
0 0 0 1.3 0 655.9
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb2MnS4 (mp-675252) 0.6798 0.279 3
BaCaI4 (mp-859135) 0.6671 0.092 3
Rb4Cl2O (mp-38099) 0.6814 0.048 3
ZrGeTe4 (mp-13542) 0.6897 0.000 3
K(USe3)2 (mp-12414) 0.6813 0.000 3
SmMnSbO (mp-510488) 0.7494 0.078 4
HfS3 (mp-9922) 0.1819 0.000 2
USe3 (mp-9429) 0.3130 0.000 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: S Ti_pv
Final Energy/Atom
-6.0390 eV
Corrected Energy
-52.2927 eV
-52.2927 eV = -48.3120 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42072
  • 604398
  • 651177
  • 651219
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)