material

TiC

ID:

mp-631

DOI:

10.17188/1279030


Tags: Titanium carbide (1/1) Titanium carbide Khamrabaevite

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
Unknown
Formation Energy / Atom
-0.807 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
4.88 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdTe (mp-406) <1 1 1> <1 1 1> 0.003 227.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 212.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 150.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.006 227.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.010 227.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.015 244.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.017 225.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.020 227.9
Cu (mp-30) <1 0 0> <1 0 0> 0.025 169.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.026 227.9
Si (mp-149) <1 0 0> <1 0 0> 0.032 150.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.037 150.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.049 212.7
Mg (mp-153) <1 1 1> <1 0 0> 0.050 150.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.065 159.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.065 150.4
GaN (mp-804) <1 0 0> <1 1 0> 0.067 186.1
BN (mp-984) <0 0 1> <1 0 0> 0.072 131.6
Ge (mp-32) <1 1 1> <1 1 1> 0.090 227.9
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.106 227.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.109 106.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.110 32.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.122 244.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.136 150.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.139 150.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.142 186.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.151 282.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.153 282.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.178 94.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.179 293.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.190 94.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.196 239.3
SiC (mp-7631) <1 1 0> <1 1 1> 0.198 162.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.227 227.9
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.230 265.8
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.232 150.4
Ni (mp-23) <1 1 1> <1 1 0> 0.249 106.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.253 357.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.254 239.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.264 53.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.269 37.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.284 227.9
C (mp-48) <1 0 0> <1 1 0> 0.287 292.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.292 186.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.300 186.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.301 53.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.303 282.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.306 37.6
Mg (mp-153) <1 0 0> <1 1 0> 0.308 186.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.315 79.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
505 126 126 0 0 0
126 505 126 0 0 0
126 126 505 0 0 0
0 0 0 167 0 0
0 0 0 0 167 0
0 0 0 0 0 167
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.4 -0.4 0 0 0
-0.4 2.2 -0.4 0 0 0
-0.4 -0.4 2.2 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Shear Modulus GV
176 GPa
Bulk Modulus KV
253 GPa
Shear Modulus GR
175 GPa
Bulk Modulus KR
253 GPa
Shear Modulus GVRH
176 GPa
Bulk Modulus KVRH
253 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Ti_pv
Final Energy/Atom
-9.3691 eV
Corrected Energy
-18.7383 eV
-18.7383 eV = -18.7383 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 618944
  • 1546
  • 181783
  • 600226
  • 658339
  • 181681
  • 618922
  • 618925
  • 618926
  • 618927
  • 618928
  • 618929
  • 618930
  • 618931
  • 618932
  • 618933
  • 618934
  • 618935
  • 618936
  • 618940
  • 618941
  • 618942
  • 93504
  • 618945
  • 618946
  • 618947
  • 618948
  • 151365
  • 618951
  • 26952
  • 44494
  • 658392
  • 180598
  • 159871

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)