material

Pd

ID:

mp-2

DOI:

10.17188/1195173


Tags: High pressure experimental phase Palladium (H-loaded) Palladium

Material Details

Final Magnetic Moment
0.016 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
0.000 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 ↑ ↓

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]
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
Weighted surface energy γ
1.43 J/m2 (0.09 eV/Å2)
Weighted work function Φ
5.13 eV
Shape factor η
5.10
Surface energy anisotropy αγ
0.068
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(111) 1.34, 0.08 5.29 0.51
(322) 1.45, 0.09 4.98 0.12
(332) 1.46, 0.09 5.00 0.00
(221) 1.50, 0.09 4.97 0.01
(100) 1.53, 0.10 5.15 0.16
(331) 1.53, 0.10 4.79 0.10
(311) 1.57, 0.10 4.89 0.08
(110) 1.57, 0.10 4.87 0.00
(321) 1.59, 0.10 4.86 0.00
(211) 1.61, 0.10 4.92 0.00
(210) 1.63, 0.10 4.76 0.03
(310) 1.63, 0.10 4.93 0.00
(320) 1.64, 0.10 4.70 0.00

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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -5.182 15.497 9.081 9.379
pack_evans_james -5.181 15.498 1.004 4.462
vinet -5.184 15.477 9.358 6.914
tait -5.182 15.483 1.015 6.659
birch_euler -5.183 15.486 1.152 1.538
pourier_tarantola -5.188 15.467 0.183 3.548
birch_lagrange -5.199 15.482 0.698 6.951
murnaghan -5.179 15.522 0.974 4.257
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
W (mp-8641) 0.0000 0.480 1
Ti (mp-6985) 0.0000 0.063 1
Fe (mp-150) 0.0000 0.148 1
Co (mp-102) 0.0000 0.019 1
Tm (mp-10660) 0.0000 0.035 1
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: Pd
Final Energy/Atom
-5.1781 eV
Corrected Energy
-5.1781 eV
-5.1781 eV = -5.1781 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 648679
  • 52251
  • 180870
  • 648674
  • 77885
  • 64922
  • 64914
  • 648675
  • 648676
  • 41517
  • 64916
  • 180871
  • 64915
  • 648673
  • 426965
  • 64920
  • 76148
  • 648677
  • 648680
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium (H-loaded)
  • Palladium

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)