material

LiTiS2

ID:

mp-9615

DOI:

10.17188/1313370


Tags: Lithium titanium(III) sulfide Lithium titanium disulfide

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
NM
Formation Energy / Atom
-1.761 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 642322 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.005 133.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 192.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.024 111.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.031 297.0
CsI (mp-614603) <1 0 0> <1 1 1> 0.036 308.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.038 334.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.043 328.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.045 192.9
BN (mp-984) <0 0 1> <0 0 1> 0.048 71.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.051 123.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.052 194.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.055 194.9
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.056 308.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.058 192.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.059 213.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.060 111.4
BN (mp-984) <1 1 0> <1 0 0> 0.063 235.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.063 185.6
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.063 308.9
InP (mp-20351) <1 0 0> <0 0 1> 0.070 246.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.072 123.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.073 123.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.076 192.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.076 190.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.077 71.8
Au (mp-81) <1 1 0> <1 1 0> 0.078 74.2
C (mp-48) <1 1 0> <1 0 0> 0.080 235.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.083 71.8
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.085 308.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.088 287.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.090 222.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.092 154.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.094 222.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.097 111.4
CdSe (mp-2691) <1 0 0> <1 0 1> 0.102 190.1
Al (mp-134) <1 1 1> <0 0 1> 0.104 194.9
CdS (mp-672) <1 0 0> <1 0 0> 0.108 85.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.109 214.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.111 334.1
Ni (mp-23) <1 1 1> <0 0 1> 0.114 194.9
Si (mp-149) <1 1 0> <1 1 0> 0.115 334.1
Ag (mp-124) <1 1 0> <1 1 0> 0.118 74.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.121 153.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.123 318.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.124 184.6
InP (mp-20351) <1 1 0> <1 1 0> 0.126 148.5
GaSb (mp-1156) <1 0 0> <1 0 1> 0.129 190.1
AlN (mp-661) <0 0 1> <0 0 1> 0.138 133.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.141 71.8
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.145 308.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 37 30 -3 0 0
37 150 30 3 0 0
30 30 122 0 0 0
-3 3 0 40 0 0
0 0 0 0 40 -3
0 0 0 0 -3 57
Compliance Tensor Sij (10-12Pa-1)
7.3 -1.5 -1.4 0.6 0 0
-1.5 7.3 -1.4 -0.6 0 0
-1.4 -1.4 8.9 0 0 0
0.6 -0.6 0 25.3 0 0
0 0 0 0 25.3 1.3
0 0 0 0 1.3 17.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2SbTe (mp-675433) 0.2254 0.270 3
CdInS2 (mp-20519) 0.1482 0.190 3
CaTiS2 (mvc-16021) 0.2046 0.266 3
LiZrSe2 (mp-1001615) 0.0969 0.000 3
LiRuO2 (mp-28254) 0.2089 0.102 3
Li8Cr(FeO4)3 (mp-767681) 0.5167 0.096 4
Na3Ni2SbO6 (mp-971678) 0.5234 0.000 4
Li8Mn(FeO4)3 (mp-766973) 0.5232 0.071 4
Na3Co2SbO6 (mp-561940) 0.5383 0.094 4
Li8Mn3CrO12 (mp-765119) 0.5351 0.092 4
VH (mp-1017530) 0.1182 0.294 2
PdN (mp-999303) 0.1189 0.884 2
TcB (mp-999118) 0.1177 0.260 2
FeN (mp-12120) 0.1350 0.193 2
PtN (mp-13173) 0.1190 1.137 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5606 0.003 5
Na (mp-999501) 0.2187 0.129 1
Xe (mp-979286) 0.6404 0.006 1
Sb (mp-632286) 0.6258 0.066 1
Bi (mp-567379) 0.5950 0.063 1
Te (mp-570459) 0.5683 0.041 1
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: Li_sv S Ti_pv
Final Energy/Atom
-5.9444 eV
Corrected Energy
-25.1045 eV
-25.1045 eV = -23.7776 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642322
  • 200709
Submitted by
User remarks:
  • Lithium titanium(III) sulfide

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)