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-0.963 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density9.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu + PbO2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 231.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.7 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 36.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 158.5 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 317.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 142.6 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 109.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 256.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 304.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 231.7 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.7 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 48.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 329.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 134.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 280.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 121.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.7 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.5 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 121.7 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 231.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 231.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 85.4 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.3 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.0 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 329.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 48.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.2 |
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 |
|---|---|---|---|
| K2Zn(CN)4 (mp-6424) | 0.7060 | 0.104 | 4 |
| K2Hg(CN)4 (mp-6051) | 0.7481 | 0.260 | 4 |
| Ca2BN2F (mp-10233) | 0.6656 | 0.000 | 4 |
| Ca2BHN2 (mp-24266) | 0.6756 | 0.000 | 4 |
| YScO2 (mp-754671) | 0.0802 | 0.043 | 3 |
| PbAuO2 (mp-997015) | 0.0123 | 0.028 | 3 |
| HoCuO2 (mp-754472) | 0.0618 | 0.005 | 3 |
| YCuO2 (mp-2918) | 0.0823 | 0.000 | 3 |
| YCuO2 (mp-6972) | 0.0790 | 0.001 | 3 |
| LiMn3Al2(HO2)6 (mp-762526) | 0.7483 | 0.023 | 5 |
| LiMn3Al2(HO2)6 (mp-690617) | 0.6723 | 0.000 | 5 |
| LiMn3Al2(HO2)6 (mp-763680) | 0.6766 | 0.000 | 5 |
| Eu4LiC3(IN2)3 (mp-638276) | 0.6245 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Au O |
Final Energy/Atom-4.8233 eV |
Corrected Energy-20.6976 eV
-20.6976 eV = -19.2930 eV (uncorrected energy) - 1.4046 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)