Final Magnetic Moment0.001 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-0.668 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 Gap2.418 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 |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2226 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.2403 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2350 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.0855 | 0.000 | 3 |
BiTeBr (mp-33723) | 0.2253 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6362 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5313 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.7270 | 0.000 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7113 | 1.437 | 4 |
LiCaNiF6 (mp-608204) | 0.7197 | 0.011 | 4 |
CrSe2 (mvc-11653) | 0.1118 | 0.243 | 2 |
PbI2 (mp-567178) | 0.1102 | 0.002 | 2 |
PbI2 (mp-567199) | 0.0539 | 0.001 | 2 |
PbI2 (mp-569595) | 0.0356 | 0.002 | 2 |
PbI2 (mp-580202) | 0.0606 | 0.001 | 2 |
Explore more synthesis descriptions for materials of composition PbI2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d I |
Final Energy/Atom-2.9214 eV |
Corrected Energy-61.3486 eV
-61.3486 eV = -61.3486 eV (uncorrected energy)
|
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)