material

Ti3InC
ID:

mp-20325
DOI:

10.17188/1195447

Tags: High pressure experimental phase Indium titanium carbide (1/3/1) Titanium indium carbide (3/1/1)

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
-0.545 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
5.86 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

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]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 280.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 51.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 36.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 144.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 153.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 162.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.005 124.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.005 124.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.005 280.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.007 93.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.016 72.1
Ge (mp-32) <1 1 0> <1 1 0> 0.018 280.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.019 31.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.019 25.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 18.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.021 216.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.032 178.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.033 270.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.055 229.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.057 162.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.058 343.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.061 93.7
C (mp-48) <0 0 1> <1 0 0> 0.062 126.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.075 51.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.075 72.1
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.076 124.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.077 102.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.078 343.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.080 280.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.080 72.1
Mg (mp-153) <1 1 0> <1 1 0> 0.109 229.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.116 342.6
BN (mp-984) <1 0 1> <1 1 1> 0.133 218.6
CdS (mp-672) <1 0 0> <1 0 0> 0.148 144.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.152 234.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.157 204.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.164 144.2
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.171 281.1
CdS (mp-672) <1 0 1> <1 0 0> 0.172 198.3
Ni (mp-23) <1 0 0> <1 0 0> 0.174 162.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.184 204.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.211 162.3
GaN (mp-804) <0 0 1> <1 1 0> 0.214 178.5
InP (mp-20351) <1 1 0> <1 1 0> 0.215 51.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.218 306.5
TiO2 (mp-390) <1 1 1> <1 1 1> 0.222 218.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.222 162.3
InP (mp-20351) <1 0 0> <1 0 0> 0.224 36.1
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.228 156.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.237 126.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
292 71 71 0 0 0
71 292 71 0 0 0
71 71 292 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.7 -0.7 0 0 0
-0.7 3.8 -0.7 0 0 0
-0.7 -0.7 3.8 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
93 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La3TlC (mp-7159) 0.0000 0.000 3
EuBPd3 (mp-20040) 0.0000 0.053 3
Pt3PbC (mp-20097) 0.0000 0.483 3
PrBRh3 (mp-5200) 0.0000 0.000 3
PrBPd3 (mp-2976) 0.0000 0.109 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Fe4N (mp-535) 0.0000 0.070 2
Ba3Bi2 (mp-1013736) 0.0000 0.386 2
Ca3P2 (mp-1013547) 0.0000 0.146 2
Sr3As2 (mp-1013559) 0.0000 0.371 2
Ba3As2 (mp-1013560) 0.0000 0.414 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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 In_d C
Final Energy/Atom
-7.6777 eV
Corrected Energy
-38.3886 eV
-38.3886 eV = -38.3886 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 163847
  • 42928
  • 163844
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium titanium carbide (1/3/1)

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)