material

Pd

ID:

mp-2

DOI:

10.17188/1195173


Tags: Palladium (H-loaded) Palladium

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
0.000 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
11.44 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
Fm3m [225]
Hall
-F 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]
C (mp-66) <1 1 0> <1 1 0> 0.000 198.9
CdS (mp-672) <1 1 0> <1 1 0> 0.010 198.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 243.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 108.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.015 62.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.019 44.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.019 108.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.029 54.1
GaN (mp-804) <0 0 1> <1 1 1> 0.046 27.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.047 78.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.048 234.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.052 132.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.055 31.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 187.5
InP (mp-20351) <1 0 0> <1 0 0> 0.066 140.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.067 353.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.068 132.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.071 156.3
InP (mp-20351) <1 1 0> <1 1 0> 0.071 198.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.073 312.6
GaN (mp-804) <1 1 0> <1 1 0> 0.076 88.4
CdS (mp-672) <0 0 1> <1 1 1> 0.077 108.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.083 78.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.087 78.1
Au (mp-81) <1 0 0> <1 0 0> 0.087 140.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.090 309.4
Au (mp-81) <1 1 0> <1 1 0> 0.094 198.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.096 44.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.104 324.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.116 62.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.118 171.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.118 171.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.118 78.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.121 44.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.123 189.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.124 88.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.127 108.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.132 62.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.141 46.9
BN (mp-984) <1 1 1> <1 1 0> 0.142 309.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.144 110.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.146 281.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.158 281.3
Si (mp-149) <1 1 1> <1 0 0> 0.162 156.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.166 156.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.169 221.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.190 265.7
Ag (mp-124) <1 0 0> <1 0 0> 0.193 140.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.194 296.9
Ni (mp-23) <1 0 0> <1 0 0> 0.200 62.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 1.34, 0.08 0.51
(322) 1.45, 0.09 0.12
(332) 1.46, 0.09 0.00
(221) 1.50, 0.09 0.01
(100) 1.53, 0.10 0.16
(331) 1.53, 0.10 0.10
(311) 1.57, 0.10 0.08
(110) 1.57, 0.10 0.00
(321) 1.59, 0.10 0.00
(211) 1.61, 0.10 0.00
(210) 1.63, 0.10 0.03
(310) 1.63, 0.10 0.00
(320) 1.64, 0.10 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.43, 0.09

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 147 147 0 0 0
147 187 147 0 0 0
147 147 187 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
17.2 -7.6 -7.6 0 0 0
-7.6 17.2 -7.6 0 0 0
-7.6 -7.6 17.2 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
50 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
2.15
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Pd
Final Energy/Atom
-5.1727 eV
Corrected Energy
-5.1727 eV
-5.1727 eV = -5.1727 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648673
  • 648674
  • 648675
  • 648677
  • 180870
  • 648679
  • 648680
  • 180871
  • 41517
  • 64914
  • 64915
  • 64916
  • 64918
  • 64920
  • 76148
  • 64922
  • 52251
  • 77885

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)