material

Ti2InC

ID:

mp-20315

DOI:

10.17188/1195440


Tags: High pressure experimental phase Titanium indium carbide (2/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.674 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
6.06 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

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 60.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 265.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.014 265.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.026 137.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 265.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.054 265.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.056 85.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 111.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.061 214.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.064 334.4
Te2W (mp-22693) <1 1 1> <1 0 1> 0.065 227.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.072 162.9
AlN (mp-661) <1 1 0> <0 0 1> 0.072 137.2
BN (mp-984) <0 0 1> <0 0 1> 0.073 102.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.078 223.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.080 111.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.093 265.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.095 154.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.098 274.4
AlN (mp-661) <0 0 1> <0 0 1> 0.108 8.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.117 178.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.128 77.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.148 137.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.155 77.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.159 60.0
Al (mp-134) <1 1 1> <0 0 1> 0.159 111.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.161 300.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.165 25.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.182 265.8
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.185 227.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.186 137.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.187 162.9
Mg (mp-153) <1 1 0> <0 0 1> 0.197 85.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.207 240.1
Au (mp-81) <1 1 1> <0 0 1> 0.208 214.4
AlN (mp-661) <1 0 0> <0 0 1> 0.213 171.5
PbSe (mp-2201) <1 1 0> <0 0 1> 0.214 274.4
Ag (mp-124) <1 1 0> <0 0 1> 0.214 171.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.216 85.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.220 274.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.233 274.4
Au (mp-81) <1 1 0> <0 0 1> 0.234 171.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.238 268.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.238 265.8
CdS (mp-672) <1 0 0> <1 0 1> 0.245 318.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.247 334.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.255 308.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.255 351.6
C (mp-48) <1 0 1> <0 0 1> 0.257 283.0
WS2 (mp-224) <1 1 0> <1 1 0> 0.260 77.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 66 53 0 0 -0
66 281 53 0 0 -0
53 53 241 0 0 -0
0 0 0 83 -0 0
0 0 0 -0 83 0
-0 -0 -0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.8 -0.7 0 0 0
-0.8 3.9 -0.7 0 0 0
-0.7 -0.7 4.4 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 9.3
Shear Modulus GV
97 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co3H (mp-1025425) 0.2272 0.000 2
V2InC (mp-20983) 0.0287 0.005 3
Sc2InC (mp-20175) 0.0844 0.017 3
Sc2TlC (mp-13071) 0.0469 0.013 3
Ti2InN (mp-1025517) 0.0493 0.000 3
Ta2InC (mp-22144) 0.1522 0.063 3
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: C Ti_pv In_d
Final Energy/Atom
-7.6095 eV
Corrected Energy
-60.8759 eV
-60.8759 eV = -60.8759 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 161964
  • 163504
  • 180620
  • 161965
  • 42920
  • 161963
  • 618127
  • 163513
  • 163512
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium indium carbide (2/1/1)

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)