material
Ag13(PbO3)6
ID:
mp-676840
DOI:
10.17188/1283180
Final Magnetic Moment0.020 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-0.839 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density8.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg5(PbO3)2 + PbO2 + AgO |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| Ag (mp-124) | <1 0 0> | <0 0 1> | 312.0 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 124.8 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 62.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.2 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 249.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 124.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 233.7 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 312.0 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 249.6 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 132.7 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 265.4 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 265.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 187.2 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.0 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.2 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 265.4 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.8 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.4 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 116.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 312.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.6 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 312.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 249.6 |
| Mg (mp-153) | <1 0 1> | <0 1 1> | 132.7 |
| Mg (mp-153) | <1 1 0> | <0 1 1> | 265.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 312.0 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 312.0 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.2 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.2 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 249.6 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.6 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 249.6 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 249.6 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 312.0 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 233.7 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 249.6 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 312.0 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 124.8 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 312.0 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 124.8 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 62.4 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 312.0 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 124.8 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 62.4 |
| CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 132.7 |
| ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 249.6 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ag9(PbO3)4 (mp-675327) | 0.2265 | 0.005 | 3 |
| Ag33(PbO3)14 (mp-674968) | 0.2745 | 0.002 | 3 |
| Ag7(PbO3)3 (mp-757612) | 0.2637 | 0.003 | 3 |
| Ag7(PbO3)3 (mp-531125) | 0.2711 | 0.002 | 3 |
| Ag2BiO3 (mp-561113) | 0.6264 | 0.001 | 3 |
| LiFe2O2F3 (mp-780549) | 0.6062 | 0.057 | 4 |
| Li2VOF4 (mp-764695) | 0.7172 | 0.011 | 4 |
| Ga2Fe2Bi2O9 (mp-649039) | 0.7469 | 0.210 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pb_d O |
Final Energy/Atom-4.4958 eV |
Corrected Energy-357.9694 eV
-357.9694 eV = -332.6870 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)