material

CoPdO2

ID:

mp-18919

DOI:

10.17188/1193656


Tags: Palladium cobalt 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
-1.107 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
7.75 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 177.3
Ni (mp-23) <1 1 1> <0 0 1> 0.002 21.3
Al (mp-134) <1 1 1> <0 0 1> 0.007 28.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.009 226.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.012 226.9
Ni (mp-23) <1 0 0> <0 0 1> 0.012 134.7
CdS (mp-672) <1 0 1> <0 0 1> 0.015 262.3
Mg (mp-153) <1 1 1> <0 0 1> 0.019 212.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.020 113.4
GaN (mp-804) <1 1 1> <0 0 1> 0.028 212.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.028 28.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.029 290.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.030 92.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.031 191.4
C (mp-48) <0 0 1> <0 0 1> 0.035 21.3
Al (mp-134) <1 0 0> <0 0 1> 0.038 113.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.038 219.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.038 28.4
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.047 283.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.058 248.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.062 248.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.062 276.5
Ge (mp-32) <1 1 0> <0 0 1> 0.064 141.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.066 248.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.066 226.9
Mg (mp-153) <1 0 0> <0 0 1> 0.067 283.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.068 255.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.068 226.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.075 134.7
C (mp-48) <1 0 0> <0 0 1> 0.077 78.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.078 290.7
Au (mp-81) <1 0 0> <0 0 1> 0.078 276.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.080 212.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.081 347.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.081 113.4
GaN (mp-804) <1 0 1> <0 0 1> 0.084 191.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.085 106.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.086 134.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.089 204.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.090 312.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.091 28.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.092 28.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.092 276.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.096 347.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.098 141.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.107 56.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.115 106.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.119 226.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.120 290.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.126 113.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 103 110 16 0 0
103 180 110 -16 -0 0
110 110 492 0 -0 0
16 -16 0 20 0 -0
0 -0 -0 0 20 16
0 0 0 -0 16 39
Compliance Tensor Sij (10-12Pa-1)
11.5 -7.2 -1 -14.7 0 0
-7.2 11.5 -1 14.7 0 0
-1 -1 2.5 0 0 0
-14.7 14.7 0 73.2 0 0
0 0 0 0 73.2 -29.4
0 0 0 0 -29.4 37.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
6.95
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Pd O Co
Final Energy/Atom
-5.8256 eV
Corrected Energy
-26.5809 eV
-26.5809 eV = -23.3023 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31917

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)