material

Pd3Pb

ID:

mp-20849

DOI:

10.17188/1196049


Tags: Lead palladium (1/3) Zvyagintsevite

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
Unknown
Formation Energy / Atom
-0.309 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
12.50 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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 216.1
C (mp-48) <0 0 1> <1 1 1> 0.001 205.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 152.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 216.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 88.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.005 88.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 264.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.006 305.6
Mg (mp-153) <1 1 1> <1 0 0> 0.009 271.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.010 205.8
C (mp-66) <1 1 0> <1 1 0> 0.010 72.0
C (mp-66) <1 1 1> <1 1 1> 0.010 88.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.014 152.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 152.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 216.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.015 216.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.019 216.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.031 205.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.033 152.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.035 96.0
Si (mp-149) <1 1 1> <1 1 1> 0.036 205.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.038 135.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.038 135.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.047 152.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.049 264.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.050 152.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.059 72.0
BN (mp-984) <0 0 1> <1 1 1> 0.059 88.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.059 322.6
BN (mp-984) <1 0 0> <1 0 0> 0.068 288.6
C (mp-48) <1 1 1> <1 1 0> 0.070 168.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.071 339.5
GaN (mp-804) <0 0 1> <1 1 1> 0.079 117.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.084 168.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.086 152.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.088 305.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.089 216.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.090 88.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.108 168.1
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.115 88.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.122 152.8
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.122 220.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.127 216.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.127 135.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.131 203.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.133 168.1
AlN (mp-661) <1 1 0> <1 1 0> 0.139 216.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.140 312.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.151 288.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 110 110 0 0 0
110 174 110 0 0 0
110 110 174 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
11.4 -4.4 -4.4 0 0 0
-4.4 11.4 -4.4 0 0 0
-4.4 -4.4 11.4 0 0 0
0 0 0 17.7 0 0
0 0 0 0 17.7 0
0 0 0 0 0 17.7
Shear Modulus GV
47 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Pd Pb_d
Final Energy/Atom
-5.1135 eV
Corrected Energy
-20.4541 eV
-20.4541 eV = -20.4541 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42600
  • 648357
  • 648358

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)