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-0.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbI2 |
Band Gap2.413 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.001 | 356.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.002 | 56.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.002 | 131.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.002 | 168.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.004 | 75.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.011 | 168.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.011 | 168.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.011 | 243.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.012 | 168.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.015 | 131.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.015 | 93.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.016 | 356.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.016 | 300.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.016 | 168.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.017 | 225.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.017 | 300.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.019 | 187.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.020 | 375.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.024 | 318.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.025 | 131.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.025 | 150.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.026 | 131.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.026 | 168.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.028 | 262.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.034 | 75.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.036 | 75.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.037 | 356.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.039 | 56.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.039 | 337.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.040 | 300.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.043 | 75.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.044 | 300.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.045 | 93.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.045 | 150.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.046 | 243.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.047 | 300.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.048 | 318.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.049 | 225.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.049 | 75.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.051 | 337.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.051 | 225.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.052 | 243.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.053 | 243.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.054 | 56.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.056 | 131.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.057 | 281.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.063 | 300.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.076 | 93.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.078 | 337.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.082 | 356.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 6 | 2 | -0 | 0 | 0 |
6 | 18 | 2 | 0 | 0 | 0 |
2 | 2 | 2 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | 0 | -0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
65.1 | -13.4 | -62.3 | 18 | 0 | 0 |
-13.4 | 65.1 | -62.3 | -18 | 0 | 0 |
-62.3 | -62.3 | 774.6 | 0 | 0 | 0 |
18 | -18 | 0 | 1814.7 | 0 | 0 |
0 | 0 | 0 | 0 | 1814.7 | 36.1 |
0 | 0 | 0 | 0 | 36.1 | 157 |
Shear Modulus GV3 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy15.77 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.01 | -0.00 | -0.00 |
-0.00 | 6.01 | -0.00 |
-0.00 | -0.00 | 4.03 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.24 | -0.00 | -0.00 |
-0.00 | 23.24 | -0.00 |
-0.00 | -0.00 | 4.68 |
Polycrystalline dielectric constant
εpoly∞
5.35
|
Polycrystalline dielectric constant
εpoly
17.05
|
Refractive Index n2.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2886 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.2268 | 0.001 | 3 |
BiTeCl (mp-28944) | 0.1954 | 0.000 | 3 |
Gd2CCl2 (mp-29394) | 0.3162 | 0.014 | 3 |
BiTeBr (mp-33723) | 0.1882 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6520 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5546 | 0.000 | 4 |
LiCaNiF6 (mp-559584) | 0.7466 | 0.011 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7091 | 1.437 | 4 |
LiCaNiF6 (mp-608204) | 0.7335 | 0.011 | 4 |
Ta2C (mp-7088) | 0.0843 | 0.000 | 2 |
PbI2 (mp-640058) | 0.0415 | 0.004 | 2 |
PbI2 (mp-574189) | 0.0431 | 0.003 | 2 |
Nb2C (mp-2318) | 0.0806 | 0.018 | 2 |
PbI2 (mp-22893) | 0.0814 | 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-2.9187 eV |
Corrected Energy-17.5122 eV
-17.5122 eV = -17.5122 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)