material

Ti2C

ID:

mp-10721

DOI:

10.17188/1187314


Tags: Titanium carbide (2/1)

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
-0.642 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
4.44 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
Ge (mp-32) <1 0 0> <1 0 0> 0.001 298.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.3
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.007 298.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.019 149.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.021 211.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.023 298.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.027 211.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.072 105.5
Ni (mp-23) <1 1 0> <1 1 0> 0.081 105.5
C (mp-48) <0 0 1> <1 1 0> 0.106 105.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.129 149.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.157 149.3
Al (mp-134) <1 0 0> <1 0 0> 0.174 149.3
Al (mp-134) <1 1 0> <1 1 0> 0.193 211.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.238 149.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.248 298.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.256 211.1
C (mp-66) <1 1 1> <1 0 0> 0.350 223.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.353 298.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.366 223.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.370 74.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.382 74.6
Cu (mp-30) <1 1 1> <1 0 0> 0.388 223.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.397 298.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.405 74.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.411 105.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.424 105.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.438 129.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.450 105.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.525 211.1
Ag (mp-124) <1 0 0> <1 1 1> 0.584 258.5
Au (mp-81) <1 0 0> <1 1 1> 0.649 258.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.683 298.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.758 74.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.762 74.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.768 298.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.840 105.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.846 105.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.857 74.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.893 223.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.914 223.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.951 105.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.984 74.6
PbSe (mp-2201) <1 1 0> <1 1 0> 1.091 105.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 1.188 298.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 1.315 211.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 2.086 149.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 109 109 0 0 0
109 199 109 0 0 0
109 109 199 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.9 -2.9 0 0 0
-2.9 8.2 -2.9 0 0 0
-2.9 -2.9 8.2 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
86 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Ti_pv
Final Energy/Atom
-8.9827 eV
Corrected Energy
-107.7928 eV
-107.7928 eV = -107.7928 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77473

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)