Final Magnetic Moment-0.094 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-0.675 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbI2 |
Band Gap2.410 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 MauguinP3m1 [156] |
HallP 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> | 75.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 75.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 320.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 339.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 169.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 244.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 357.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.2 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 357.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 301.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 376.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 320.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 226.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 301.3 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 301.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 357.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 75.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 244.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 263.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 357.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 131.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 226.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 263.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 226.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 169.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 169.5 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 226.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 75.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 320.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 131.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 131.8 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 94.2 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 244.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 226.0 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 301.3 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 301.3 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 75.3 |
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 |
|---|---|---|---|
| LiCaNiF6 (mp-559584) | 0.7053 | 0.000 | 4 |
| LiSmAlF6 (mp-8315) | 0.5949 | 0.248 | 4 |
| NaLa6OsI12 (mp-569905) | 0.5524 | 0.000 | 4 |
| SrLiNiF6 (mp-559663) | 0.6942 | 0.000 | 4 |
| SrLa6OsI12 (mp-567419) | 0.6301 | 0.000 | 4 |
| PbI2 (mp-580202) | 0.0519 | 0.001 | 2 |
| PbI2 (mp-569595) | 0.0274 | 0.001 | 2 |
| CdI2 (mp-627401) | 0.0963 | 0.008 | 2 |
| PbI2 (mp-567178) | 0.0914 | 0.002 | 2 |
| PbI2 (mp-567199) | 0.0445 | 0.001 | 2 |
| CaPbI4 (mp-753670) | 0.1891 | 0.000 | 3 |
| CaPbI4 (mp-754540) | 0.1793 | 0.001 | 3 |
| Li2UBr6 (mp-675438) | 0.1756 | 0.000 | 3 |
| BiTeCl (mp-28944) | 0.1562 | 0.000 | 3 |
| Li2UBr6 (mp-531472) | 0.1903 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Pb_d I |
Final Energy/Atom-2.9213 eV |
Corrected Energy-61.3477 eV
-61.3477 eV = -61.3477 eV (uncorrected energy)
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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)