material

Y3PbC

ID:

mp-21017

DOI:

10.17188/1196260


Tags: High pressure experimental phase Yttrium lead carbide (3/1/1)

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
-0.570 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
6.77 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

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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 193.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 167.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 167.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 193.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 121.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.003 125.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 102.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.005 125.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.005 102.7
Cu (mp-30) <1 1 1> <1 1 1> 0.008 293.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.009 193.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.009 167.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.010 136.9
Mg (mp-153) <1 1 1> <1 0 0> 0.012 121.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.014 217.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.019 217.9
C (mp-48) <1 0 1> <1 1 0> 0.019 239.6
Mg (mp-153) <0 0 1> <1 1 1> 0.021 167.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.022 121.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.023 193.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.023 125.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.032 68.5
AlN (mp-661) <1 0 1> <1 0 0> 0.034 266.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.040 102.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.053 217.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.059 217.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.060 125.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.060 125.8
Cu (mp-30) <1 1 0> <1 1 0> 0.064 205.4
C (mp-48) <0 0 1> <1 0 0> 0.066 169.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.067 96.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.070 217.9
BN (mp-984) <0 0 1> <1 1 1> 0.076 167.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.081 217.9
Al (mp-134) <1 1 0> <1 1 0> 0.083 68.5
Ni (mp-23) <1 1 1> <1 0 0> 0.083 169.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.088 273.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.096 121.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.097 273.9
Si (mp-149) <1 0 0> <1 0 0> 0.099 121.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.100 193.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.107 121.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.112 193.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.114 335.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.115 314.7
CdS (mp-672) <1 0 1> <1 0 0> 0.119 363.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.121 308.1
C (mp-48) <1 0 0> <1 0 0> 0.129 266.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.132 193.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.132 217.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 32 32 0 0 0
32 165 32 0 0 0
32 32 165 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
6.5 -1 -1 0 0 0
-1 6.5 -1 0 0 0
-1 -1 6.5 0 0 0
0 0 0 18.8 0 0
0 0 0 0 18.8 0
0 0 0 0 0 18.8
Shear Modulus GV
59 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Ni4N (mp-20839) 0.0000 2.017 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
Ca3TlN (mp-10554) 0.0000 0.015 3
PrBPd3 (mp-2976) 0.0000 0.113 3
LuRh3C (mp-10699) 0.0000 0.000 3
TbBPd3 (mp-3022) 0.0000 0.112 3
ErBRh3 (mp-3769) 0.0000 0.000 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: C Y_sv Pb_d
Final Energy/Atom
-7.0354 eV
Corrected Energy
-35.1770 eV
-35.1770 eV = -35.1770 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56408
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium lead carbide (3/1/1)

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)