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-1.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density10.07 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 82.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 146.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 204.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 303.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 289.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 50.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 204.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 247.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 202.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 330.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 330.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 165.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 202.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 165.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 123.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 262.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 202.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 146.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 247.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 289.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 165.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 202.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 247.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 321.2 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 252.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 123.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 165.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 165.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 146.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
444 | 202 | 202 | 0 | 0 | 0 |
202 | 444 | 202 | 0 | 0 | 0 |
202 | 202 | 444 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.2 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 92.5 | 0 | 0 |
0 | 0 | 0 | 0 | 92.5 | 0 |
0 | 0 | 0 | 0 | 0 | 92.5 |
Shear Modulus GV55 GPa |
Bulk Modulus KV282 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR282 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH282 GPa |
Elastic Anisotropy11.13 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgAgAs (mp-3477) | 0.0000 | 0.170 | 3 |
VSbRu (mp-31455) | 0.0000 | 0.025 | 3 |
TaCoSb (mp-31459) | 0.0000 | 0.097 | 3 |
ErSbPd (mp-11836) | 0.0000 | 0.000 | 3 |
BeAlB (mp-4262) | 0.0000 | 0.000 | 3 |
ScH2 (mp-24237) | 0.0000 | 0.000 | 2 |
Be2B (mp-1432) | 0.0000 | 0.055 | 2 |
PRh2 (mp-2732) | 0.0000 | 0.000 | 2 |
TmH2 (mp-24727) | 0.0000 | 0.000 | 2 |
VH2 (mp-24728) | 0.0000 | 0.000 | 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-5.2705 eV |
Corrected Energy-17.2162 eV
-17.2162 eV = -15.8116 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)