material

Ti2CdC

ID:

mp-9961

DOI:

10.17188/1317059


Tags: Titanium cadmium carbide (2/1/1)

Material Details

Final Magnetic Moment
0.003 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
-0.536 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
6.02 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 100.2
Cu (mp-30) <1 1 1> <0 0 1> 0.000 158.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.006 167.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.009 317.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.009 158.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.010 156.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.016 275.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.018 158.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.022 33.4
Ag (mp-124) <1 1 1> <0 0 1> 0.022 208.7
CdS (mp-672) <1 0 1> <1 0 1> 0.023 229.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.030 75.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.033 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.037 158.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.039 8.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.045 267.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.045 316.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.047 200.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.047 267.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.051 108.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.053 125.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.056 75.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.056 158.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.060 267.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.065 133.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.065 133.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.066 175.3
AlN (mp-661) <1 1 1> <0 0 1> 0.069 141.9
GaN (mp-804) <0 0 1> <0 0 1> 0.071 108.5
Te2W (mp-22693) <1 1 0> <1 0 0> 0.072 225.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.075 233.8
Au (mp-81) <1 1 1> <0 0 1> 0.086 208.7
C (mp-48) <1 0 0> <1 0 0> 0.091 135.5
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.104 229.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.105 167.0
Ni (mp-23) <1 1 1> <0 0 1> 0.107 258.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.117 25.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.124 90.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.126 75.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.132 83.5
AlN (mp-661) <1 0 1> <0 0 1> 0.140 125.2
GaN (mp-804) <1 1 1> <1 0 1> 0.140 91.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.141 267.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.152 75.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.152 141.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.159 108.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.166 175.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.169 33.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.173 334.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.174 116.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 73 44 0 0 0
73 249 44 0 0 0
44 44 196 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.2 -0.8 0 0 0
-1.2 4.5 -0.8 0 0 0
-0.8 -0.8 5.4 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 11.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2InC (mp-20315) 0.1555 0.000 3
Sc2TlC (mp-13071) 0.1491 0.013 3
V2InC (mp-20983) 0.1726 0.005 3
Sc2InC (mp-20175) 0.1148 0.017 3
Ti2InN (mp-1025517) 0.1277 0.000 3
Co3H (mp-1025425) 0.3149 0.000 2
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 Cd
Final Energy/Atom
-7.0192 eV
Corrected Energy
-56.1533 eV
-56.1533 eV = -56.1533 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42924
Submitted by
User remarks:
  • Titanium cadmium 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)