material

PbI2
ID:

mp-540789
DOI:

10.17188/1264774

Tags: Lead iodide

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.665 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 eV

The 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.

Density
5.46 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
PbI2
Band Gap
2.413 eV

In 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.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
15.77
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
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∞
(electronic contribution)
5.35
Polycrystalline dielectric constant εpoly
(total)
17.05
Refractive Index n
2.31
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/anie.201408638
Figure1 illustrates the strategies we used to prepare TiO2/CH3NH3PbI3/C planar solar cells by inkjet printing technique. In step1, a TiO2 compact layer was deposited on a FTO glass by TiCl4 treatmen [...]
10.1007/s10853-007-1514-0
The compositions of the studied glasses are (1002x)GeS2xGa2S3xPbI2 with x=5, 10, 15 and 20, while x is the mole percent. The bulk glasses were prepared by conventional melt-quenching technique [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition PbI2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pb_d I
Final Energy/Atom
-2.9187 eV
Corrected Energy
-19.0282 eV
Uncorrected energy = -17.5122 eV Composition-based energy adjustment (-0.379 eV/atom x 4.0 atoms) = -1.5160 eV Corrected energy = -19.0282 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 24266
Submitted by
User remarks:
  • Lead iodide

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)