Final Magnetic Moment0.003 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-1.304 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density9.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO2 |
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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 101.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 221.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 304.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 126.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 229.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 44.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 309.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 132.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 336.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 221.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 177.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 278.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 84.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 271.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 216.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 271.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 278.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 216.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 169.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 309.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 183.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 154.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 132.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 44.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 221.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 221.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 169.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 270.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 237.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 126.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 265.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 132.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 265.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 270.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 168.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 336.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 84.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 177.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaGaO4 (mp-753378) | 0.2669 | 0.036 | 3 |
Hf3SnO8 (mp-761842) | 0.2237 | 0.026 | 3 |
TaFeO4 (mp-39933) | 0.3352 | 0.034 | 3 |
TaFeO4 (mp-769889) | 0.3114 | 0.000 | 3 |
ScTaO4 (mp-558781) | 0.3197 | 0.000 | 3 |
AlV(WO4)2 (mvc-704) | 0.3959 | 0.014 | 4 |
YCr(WO4)2 (mvc-807) | 0.4089 | 0.059 | 4 |
AlFe(WO4)2 (mvc-836) | 0.4166 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.4052 | 0.088 | 4 |
MnAl(WO4)2 (mvc-648) | 0.4243 | 0.062 | 4 |
ZnF2 (mp-7709) | 0.2933 | 0.006 | 2 |
MnF2 (mp-622966) | 0.2536 | 0.009 | 2 |
MgH2 (mp-23711) | 0.2034 | 0.001 | 2 |
MnF2 (mp-556585) | 0.2460 | 0.009 | 2 |
SnO2 (mp-12978) | 0.1954 | 0.018 | 2 |
Explore more synthesis descriptions for materials of composition PbO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d O |
Final Energy/Atom-5.3721 eV |
Corrected Energy-69.9607 eV
Uncorrected energy = -64.4647 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -69.9607 eV
|
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)