material

Ag2PdO2

ID:

mp-5495

DOI:

10.17188/1267382


Tags: Disilver 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
-0.485 eV

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

Energy Above Hull / Atom
0.053 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
8.20 g/cm3

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

Decomposes To
AgPdO2 + Ag
Band Gap
0.021 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.002 182.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.003 169.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.010 196.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.011 182.7
Cu (mp-30) <1 0 0> <0 1 0> 0.014 156.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 154.6
GaN (mp-804) <1 1 1> <0 0 1> 0.021 182.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.021 323.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.022 210.8
Mg (mp-153) <1 1 1> <0 0 1> 0.024 182.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.029 154.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.030 323.2
Si (mp-149) <1 1 1> <0 0 1> 0.032 154.6
C (mp-66) <1 1 0> <0 1 0> 0.035 218.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 210.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.042 140.8
Si (mp-149) <1 1 0> <1 1 0> 0.043 169.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.043 168.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.044 169.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.044 224.8
Mg (mp-153) <1 0 1> <0 1 1> 0.044 205.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.044 323.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.050 224.8
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.051 187.3
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.056 174.3
BN (mp-984) <1 0 1> <0 0 1> 0.059 182.7
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.060 174.3
ZnO (mp-2133) <0 0 1> <1 0 1> 0.066 196.0
BN (mp-984) <1 1 0> <0 0 1> 0.067 267.0
Ag (mp-124) <1 1 0> <0 1 0> 0.069 218.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.069 210.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.071 84.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.072 232.4
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.073 174.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.076 56.4
BN (mp-984) <1 1 1> <0 0 1> 0.083 309.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.089 328.5
SiC (mp-11714) <1 0 0> <0 1 0> 0.094 31.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.097 169.1
SiC (mp-7631) <1 0 0> <0 1 0> 0.099 93.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.100 169.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.100 98.4
MoS2 (mp-1434) <1 1 0> <0 1 1> 0.101 239.6
BN (mp-984) <1 0 0> <0 1 0> 0.101 156.1
GaTe (mp-542812) <0 1 0> <0 1 0> 0.102 187.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.106 182.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.107 98.4
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.112 174.3
C (mp-66) <1 0 0> <0 1 0> 0.113 156.1
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.114 323.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 76 65 0 0 0
76 92 43 0 0 0
65 43 159 0 0 0
0 0 0 2 0 0
0 0 0 0 10 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
7.8 -5.6 -1.6 0 0 0
-5.6 16.5 -2.2 0 0 0
-1.6 -2.2 7.5 0 0 0
0 0 0 453.3 0 0
0 0 0 0 96.4 0
0 0 0 0 0 177.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
11.87
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: O Pd Ag
Final Energy/Atom
-4.3458 eV
Corrected Energy
-23.1336 eV
-23.1336 eV = -21.7291 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51498
  • 51499

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)