material

PdO

ID:

mp-10728

DOI:

10.17188/1187315

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Palladium oxide

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
Non-magnetic
Formation Energy / Atom
-0.347 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.451 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
8.65 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
PdO
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 103.4
AlN (mp-661) <1 0 0> <1 0 0> 227.4
AlN (mp-661) <1 0 1> <1 0 0> 144.7
AlN (mp-661) <1 1 0> <1 0 0> 310.1
CeO2 (mp-20194) <1 0 0> <1 1 1> 179.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 87.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 107.4
GaN (mp-804) <1 0 1> <1 0 0> 227.4
GaN (mp-804) <1 1 0> <1 1 1> 179.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 310.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 351.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 321.6
KCl (mp-23193) <1 0 0> <1 0 0> 41.3
KCl (mp-23193) <1 1 0> <1 1 0> 58.5
InAs (mp-20305) <1 1 0> <1 1 0> 321.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 165.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 107.4
CdS (mp-672) <0 0 1> <1 1 1> 107.4
CdS (mp-672) <1 0 0> <1 0 0> 351.5
CdS (mp-672) <1 0 1> <1 1 0> 292.4
CdS (mp-672) <1 1 1> <1 1 0> 204.7
GaAs (mp-2534) <1 0 0> <1 0 0> 165.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 41.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 58.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 206.7
GaN (mp-804) <0 0 1> <1 1 1> 35.8
GaN (mp-804) <1 0 0> <1 0 0> 103.4
GaN (mp-804) <1 1 1> <1 1 1> 250.7
Te2W (mp-22693) <0 0 1> <1 1 0> 87.7
Te2W (mp-22693) <0 1 0> <1 1 0> 321.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 103.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 143.2
TePb (mp-19717) <1 0 0> <1 0 0> 41.3
TePb (mp-19717) <1 1 0> <1 1 0> 58.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 250.7
DyScO3 (mp-31120) <0 0 1> <1 1 1> 250.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 87.7
DyScO3 (mp-31120) <1 1 0> <1 1 1> 322.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 143.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 321.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 103.4
GaSe (mp-1943) <0 0 1> <1 0 0> 62.0
GaSe (mp-1943) <1 1 0> <1 1 0> 116.9
InAs (mp-20305) <1 0 0> <1 0 0> 186.1
InAs (mp-20305) <1 1 1> <1 1 1> 250.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 82.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 87.7
BN (mp-984) <0 0 1> <1 1 0> 146.2
BN (mp-984) <1 0 0> <1 1 1> 214.8
BN (mp-984) <1 1 1> <1 0 0> 268.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 113 113 0 0 0
113 183 113 0 0 0
113 113 183 0 0 0
0 0 0 -8 0 0
0 0 0 0 -8 0
0 0 0 0 0 -8
Compliance Tensor Sij (10-12Pa-1)
10.4 -3.9 -3.9 0 0 0
-3.9 10.3 -3.9 0 0 0
-3.9 -3.9 10.4 0 0 0
0 0 0 -130 0 0
0 0 0 0 -130.1 0
0 0 0 0 0 -130
Shear Modulus GV
9 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
-15 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
-8.12
Poisson's Ratio
0.51

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCdO2 (mp-753287) 0.0199 0.000 3
BaSrO2 (mp-753619) 0.0199 0.053 3
KNaH2 (mp-1007637) 0.0194 0.056 3
BaCaO2 (mp-1018097) 0.0196 0.199 3
RbNaH2 (mp-999274) 0.0194 0.105 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
Mg6MnFeO8 (mp-1032839) 0.0231 0.079 4
Mg6ZnCoO8 (mp-1032604) 0.0178 0.061 4
Mg6TiVO8 (mp-1031644) 0.0168 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0186 0.035 4
GaAs (mp-10048) 0.0191 0.418 2
NiCl (mp-1021674) 0.0184 0.536 2
PdN (mp-1009548) 0.0099 0.945 2
BaO (mp-1342) 0.0182 0.000 2
CrN (mp-1000440) 0.0166 0.137 2
Sc (mp-1008681) 0.0200 0.720 1
Bi (mp-567597) 0.0184 0.061 1
Fe (mp-568345) 0.0190 0.784 1
Ba (mp-639747) 0.0199 0.309 1
Ca (mp-10683) 0.0200 0.419 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The catalysts composed of Pt, PdO and Al2O3, and/or Nd2O3 and La2O3 (weight ratios 5:23:100:3:3) and of Pt, PdO, Al2O3 and/or ZrO2, Nd2O3 and La2O3 (weight ratios 5:23:80:20:2.4:2.4) were prepared. - [...]
A palladium catalyst was prepared by wet impregnation of -alumina with 10% Pd(NO3)2 in a HNO3 solution to give approximately 3.5% metal loading on the final catalyst. After overnight drying at 120C [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition PdO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pd O
Final Energy/Atom
-5.0551 eV
Corrected Energy
-10.8126 eV
-10.8126 eV = -10.1103 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77650
  • 41617
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium oxide

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)