material

PdO

ID:

mp-1336

DOI:

10.17188/1189541


Tags: Palladinite 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
Unknown
Formation Energy / Atom
-0.802 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
7.76 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
P42/mmc [131]
Hall
-P 4c 2
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]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 86.7
Ag (mp-124) <1 0 0> <0 0 1> 0.001 86.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.003 38.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.007 214.8
Au (mp-81) <1 0 0> <0 0 1> 0.009 86.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.010 19.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.011 38.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.016 86.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.021 154.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.021 125.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.022 71.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.025 84.4
Si (mp-149) <1 1 0> <1 0 0> 0.028 84.4
C (mp-66) <1 1 1> <0 0 1> 0.028 154.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.028 38.5
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.028 205.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.029 135.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.030 38.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.031 38.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.031 134.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.032 50.6
CdTe (mp-406) <1 1 1> <1 0 0> 0.033 151.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.034 283.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.035 211.8
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.036 283.1
InSb (mp-20012) <1 1 1> <1 0 0> 0.036 151.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.040 38.5
LaF3 (mp-905) <1 0 1> <1 1 1> 0.040 283.1
AlN (mp-661) <0 0 1> <1 0 0> 0.042 16.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.043 214.8
CdS (mp-672) <1 1 0> <0 0 1> 0.048 298.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.051 135.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.053 154.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.054 28.9
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.055 154.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.059 151.9
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.060 334.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.061 214.8
InAs (mp-20305) <1 1 1> <1 1 0> 0.076 334.1
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.078 96.3
AlN (mp-661) <1 0 1> <0 0 1> 0.078 105.9
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.080 253.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.086 250.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.090 346.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.091 84.4
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.091 252.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.095 95.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.096 125.2
Ge (mp-32) <1 1 0> <1 0 0> 0.096 236.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.097 144.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 89 144 0 0 0
89 217 144 0 0 0
144 144 304 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
6.8 -1 -2.8 0 0 0
-1 6.8 -2.8 0 0 0
-2.8 -2.8 5.9 0 0 0
0 0 0 39.4 0 0
0 0 0 0 39.4 0
0 0 0 0 0 53.8
Shear Modulus GV
38 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: O Pd
Final Energy/Atom
-5.5050 eV
Corrected Energy
-23.4245 eV
-23.4245 eV = -22.0199 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29281
  • 24692
  • 26598

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)