material

CePb3

ID:

mp-20225

DOI:

10.17188/1195360


Tags: Cerium lead (1/3)

Material Details

Final Magnetic Moment
0.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.357 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
10.82 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 191.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 119.5
Si (mp-149) <1 0 0> <1 0 0> 0.000 119.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 191.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 165.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 215.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 95.6
CdS (mp-672) <1 0 1> <1 0 0> 0.004 358.6
Cu (mp-30) <1 1 0> <1 1 0> 0.004 202.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.005 124.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.005 124.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 101.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.018 304.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 191.3
BN (mp-984) <0 0 1> <1 0 0> 0.020 191.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.024 124.2
Mg (mp-153) <0 0 1> <1 1 1> 0.025 165.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.026 215.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.028 165.6
C (mp-66) <1 1 1> <1 1 1> 0.030 289.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.036 215.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 191.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.039 289.9
C (mp-48) <0 0 1> <1 0 0> 0.041 167.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.043 215.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.047 304.3
GaN (mp-804) <1 0 0> <1 0 0> 0.047 286.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.048 165.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.051 270.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.054 270.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.056 101.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.057 124.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.058 338.1
InP (mp-20351) <1 1 0> <1 1 0> 0.059 101.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.059 191.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.062 270.5
GaN (mp-804) <0 0 1> <1 1 0> 0.063 135.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.065 270.5
C (mp-48) <1 0 1> <1 1 0> 0.075 236.7
Mg (mp-153) <1 1 1> <1 0 0> 0.076 119.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.088 358.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.089 191.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.096 270.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.098 215.2
Al (mp-134) <1 0 0> <1 0 0> 0.100 215.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.101 119.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.102 215.2
Mg (mp-153) <1 0 1> <1 1 1> 0.105 207.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.107 191.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.108 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 43 43 0 0 0
43 63 43 0 0 0
43 43 63 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
36.4 -14.9 -14.9 0 0 0
-14.9 36.4 -14.9 0 0 0
-14.9 -14.9 36.4 0 0 0
0 0 0 37.6 0 0
0 0 0 0 37.6 0
0 0 0 0 0 37.6
Shear Modulus GV
20 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
1.31
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ce Pb_d
Final Energy/Atom
-4.6173 eV
Corrected Energy
-18.4690 eV
-18.4690 eV = -18.4690 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 621777
  • 621779
  • 102244
  • 102245

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)