material

Ti2PbC

ID:

mp-20661

DOI:

10.17188/1195790


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

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
-0.563 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
8.27 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

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 1> <0 0 1> 0.001 171.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 144.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 171.7
Ge (mp-32) <1 1 1> <0 0 1> 0.022 171.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 108.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.029 108.4
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.029 313.2
GaN (mp-804) <1 1 1> <0 0 1> 0.032 153.6
BN (mp-984) <1 1 1> <0 0 1> 0.035 307.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.035 225.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.040 54.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.043 234.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.054 225.9
GaN (mp-804) <0 0 1> <0 0 1> 0.058 9.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.069 156.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.079 135.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.087 216.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.087 78.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.095 225.9
Ni (mp-23) <1 1 1> <0 0 1> 0.098 63.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.099 313.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.106 289.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.107 280.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.109 280.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.114 289.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.119 225.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.133 289.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.138 63.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.143 108.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.150 289.1
CdS (mp-672) <1 1 1> <0 0 1> 0.156 316.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.165 316.2
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.172 313.2
GaN (mp-804) <1 0 1> <0 0 1> 0.174 135.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.190 180.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.195 117.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.198 216.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.201 253.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.201 316.2
InP (mp-20351) <1 1 0> <0 0 1> 0.203 253.0
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.206 253.0
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.208 78.8
AlN (mp-661) <0 0 1> <0 0 1> 0.215 108.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.219 117.5
Mg (mp-153) <1 0 0> <1 0 0> 0.233 135.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.238 78.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.250 216.8
Mg (mp-153) <1 1 1> <0 0 1> 0.251 153.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.252 144.6
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.262 276.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 90 51 0 0 -0
90 237 51 0 0 -0
51 51 212 0 0 -0
0 0 0 64 -0 0
0 0 0 -0 64 0
-0 -0 -0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.7 -0.8 0 0 0
-1.7 5.1 -0.8 0 0 0
-0.8 -0.8 5.1 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 13.6
Shear Modulus GV
73 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2SnC (mp-3871) 0.1473 0.000 3
V2InC (mp-20983) 0.1824 0.005 3
Hf2TlC (mp-1078712) 0.1842 0.000 3
Hf2PbC (mp-1079076) 0.1891 0.000 3
Ti2TlC (mp-1092281) 0.1674 0.000 3
Co3H (mp-1025425) 0.4205 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 Pb_d
Final Energy/Atom
-7.7465 eV
Corrected Energy
-61.9720 eV
-61.9720 eV = -61.9720 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42926
Submitted by
User remarks:
  • Titanium lead carbide (2/1/1)
  • High pressure experimental phase

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)