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 OrderingNM |
Formation Energy / Atom-0.824 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density8.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO2 + Ag5(PbO3)2 + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 236.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 278.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 278.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 278.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 278.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 278.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 278.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 278.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 185.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 278.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 278.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 92.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 143.1 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 185.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 278.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 149.4 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 278.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 149.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 278.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 149.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 185.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 278.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 92.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 143.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 278.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 278.8 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 278.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 149.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 278.8 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 278.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 149.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 278.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 143.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 278.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 149.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 278.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 185.8 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 278.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 149.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 278.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 278.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 278.8 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 278.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 278.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 92.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 143.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag9(PbO3)4 (mp-675327) | 0.0921 | 0.005 | 3 |
Ag33(PbO3)14 (mp-674968) | 0.0636 | 0.003 | 3 |
Ag5(PbO3)2 (mp-555565) | 0.4914 | 0.000 | 3 |
Ag13(PbO3)6 (mp-676840) | 0.2637 | 0.007 | 3 |
Ag7(PbO3)3 (mp-531125) | 0.0658 | 0.003 | 3 |
LiFe2O2F3 (mp-780549) | 0.6643 | 0.065 | 4 |
Li2VOF4 (mp-764695) | 0.6662 | 0.009 | 4 |
Ga2Fe2Bi2O9 (mp-649039) | 0.7246 | 0.189 | 4 |
LiV2FeO6 (mp-774133) | 0.7443 | 0.106 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pb_d O |
Final Energy/Atom-4.4649 eV |
Corrected Energy-182.3085 eV
-182.3085 eV = -169.6673 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)