material

Ti2CS
ID:

mp-3732
DOI:

10.17188/1207342

Tags: Titanium sulfide carbide (2/1/1) Titanium carbide sulfide (4/2/2)

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
-1.418 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
4.63 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 43673 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 115.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 106.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 62.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.006 185.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 169.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.022 115.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.022 115.6
BN (mp-984) <1 0 1> <0 0 1> 0.025 222.4
GaN (mp-804) <0 0 1> <0 0 1> 0.044 8.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.048 222.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.053 252.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.054 275.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.063 8.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.064 8.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.071 53.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.071 252.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.080 106.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.080 284.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.090 106.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.101 180.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.103 311.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.105 185.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.115 223.1
C (mp-48) <1 1 0> <1 0 1> 0.116 297.4
CdS (mp-672) <1 1 1> <0 0 1> 0.118 311.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.122 222.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.122 284.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.131 338.0
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.131 204.6
InP (mp-20351) <1 1 1> <0 0 1> 0.138 62.3
Mg (mp-153) <0 0 1> <0 0 1> 0.141 8.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.157 80.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.162 169.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.162 62.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.163 160.1
CdS (mp-672) <1 0 0> <1 0 1> 0.166 260.2
Cu (mp-30) <1 1 1> <0 0 1> 0.166 275.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.179 250.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.198 275.7
CdS (mp-672) <0 0 1> <0 0 1> 0.199 62.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.201 252.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.202 133.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.207 53.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.221 142.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.228 186.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.228 180.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.233 169.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.237 252.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.247 142.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
334 93 102 0 0 0
93 334 102 0 0 0
102 102 356 0 0 0
0 0 0 158 0 0
0 0 0 0 158 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.7 -0.8 0 0 0
-0.7 3.4 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 8.3
Shear Modulus GV
136 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnO2 (mp-971647) 0.0431 0.108 3
Nb2PC (mp-9987) 0.0202 0.000 3
V2PC (mp-8044) 0.0530 0.000 3
Ti2SbP (mp-5244) 0.0420 0.000 3
Hf2CS (mp-13137) 0.0672 0.000 3
Na3Mn2SbO6 (mp-985626) 0.5772 0.000 4
Na3Ni2SbO6 (mp-971678) 0.4830 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.5680 0.031 4
Na3Co2SbO6 (mp-561940) 0.5719 0.015 4
Na3Co2SbO6 (mp-19087) 0.5211 0.000 4
MoC (mp-567925) 0.4468 0.214 2
TlS (mp-998912) 0.4251 0.062 2
ZrP (mp-11345) 0.4495 0.000 2
TiS (mp-557762) 0.3990 0.139 2
NbN (mp-15799) 0.4353 0.206 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5184 0.005 5
Na (mp-999501) 0.4935 0.124 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: Ti_pv C S
Final Energy/Atom
-8.5409 eV
Corrected Energy
-69.6544 eV
-69.6544 eV = -68.3275 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43673
  • 162459
Submitted by
User remarks:
  • Titanium carbide sulfide (4/2/2)

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)