material

PdPb2

ID:

mp-20599

DOI:

10.17188/1195737


Tags: Lead palladium (2/1) Palladium lead (1/2)

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
-0.221 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
11.78 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 247.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 198.4
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.002 154.1
AlN (mp-661) <1 0 1> <1 0 0> 0.004 125.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 247.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.008 247.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.014 198.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.014 247.9
InP (mp-20351) <1 0 0> <1 1 0> 0.019 176.9
InP (mp-20351) <1 1 0> <1 0 0> 0.019 250.2
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.021 308.2
Al (mp-134) <1 1 0> <1 0 0> 0.026 208.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.027 247.9
Te2W (mp-22693) <0 1 0> <1 0 1> 0.029 323.9
BN (mp-984) <1 1 0> <1 1 0> 0.029 235.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.029 247.9
Ni (mp-23) <1 0 0> <0 0 1> 0.032 49.6
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.047 308.2
BN (mp-984) <0 0 1> <1 0 0> 0.049 291.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.054 208.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.054 129.6
GaN (mp-804) <1 1 0> <1 0 1> 0.071 323.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.074 333.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.088 194.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.094 347.1
AlN (mp-661) <0 0 1> <1 0 0> 0.094 291.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.095 294.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.095 333.5
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.096 308.2
Mg (mp-153) <0 0 1> <0 0 1> 0.097 347.1
AlN (mp-661) <1 0 0> <0 0 1> 0.098 247.9
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.098 323.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.101 291.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.106 247.9
C (mp-48) <1 0 0> <1 0 0> 0.112 291.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.119 250.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.119 176.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.123 259.2
CdS (mp-672) <1 0 1> <1 1 1> 0.131 231.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.144 176.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.145 176.9
BN (mp-984) <1 0 0> <1 0 1> 0.147 323.9
C (mp-66) <1 1 1> <1 1 0> 0.147 176.9
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.148 129.6
Ni (mp-23) <1 1 0> <1 1 0> 0.151 176.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.162 125.1
Au (mp-81) <1 0 0> <1 1 0> 0.163 176.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.163 125.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.168 347.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.169 347.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 50 50 0 0 0
50 103 50 0 0 0
50 50 103 0 0 0
0 0 0 20 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
17.2 -5.6 -5.6 0 0 0
-5.6 14.6 -4.5 0 0 0
-5.6 -4.5 14.6 0 0 0
0 0 0 49.1 0 0
0 0 0 0 85.1 0
0 0 0 0 0 85.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pd Pb_d
Final Energy/Atom
-4.4117 eV
Corrected Energy
-26.4702 eV
-26.4702 eV = -26.4702 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102803
  • 105590

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)