material
AgPdO2
ID:
mp-997039
DOI:
10.17188/1317157
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.658 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 eVThe 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgPdO2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinPmmm [47] |
Hall-P 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 50.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 151.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 214.3 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 118.5 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 251.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 31.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 56.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 16.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 72.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 56.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 83.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.7 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 177.8 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 226.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 39.5 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.5 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 64.3 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 107.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 114.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 56.2 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 117.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 108.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.2 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 158.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 166.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 93.6 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 59.3 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 201.2 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 166.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 177.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 327.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.7 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 177.8 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 226.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 243.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.7 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 184.7 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 85.7 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 168.6 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 145.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| PtS (mp-558811) | 0.3484 | 0.000 | 2 |
| PdO (mp-1336) | 0.3331 | 0.000 | 2 |
| CrO (mp-780820) | 0.3399 | 0.083 | 2 |
| FeO (mp-776678) | 0.3292 | 0.076 | 2 |
| CuO (mp-1692) | 0.3452 | 0.000 | 2 |
| CuPdO2 (mp-996971) | 0.2607 | 0.018 | 3 |
| CuPdO2 (mp-997012) | 0.2662 | 0.000 | 3 |
| LiAgO2 (mp-996988) | 0.2404 | 0.046 | 3 |
| CuPtO2 (mp-996954) | 0.1848 | 0.025 | 3 |
| Cu4PtO5 (mp-753552) | 0.2235 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points75 |
U Values-- |
PseudopotentialsVASP PAW: Ag Pd O |
Final Energy/Atom-4.7754 eV |
Corrected Energy-20.5063 eV
-20.5063 eV = -19.1017 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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- MP user submission
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)