material

PbI2

ID:

mp-567503

DOI:

10.17188/1273902

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Lead iodide High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.671 eV

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

Energy Above Hull / Atom
< 0.001 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
5.13 g/cm3

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

Decomposes To
PbI2
Band Gap
2.446 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 131.7
BN (mp-984) <0 0 1> <0 0 1> 0.000 169.4
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.002 129.3
InP (mp-20351) <1 1 1> <0 0 1> 0.004 244.7
GaN (mp-804) <0 0 1> <0 0 1> 0.004 169.4
Al (mp-134) <1 0 0> <1 1 1> 0.004 129.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.005 255.8
Ag (mp-124) <1 1 1> <0 0 1> 0.006 357.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 56.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.011 295.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.011 75.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.012 255.8
AlN (mp-661) <1 1 1> <1 1 0> 0.012 255.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.013 131.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.013 127.9
AlN (mp-661) <1 0 1> <0 0 1> 0.018 320.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.018 376.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.019 75.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.021 75.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.021 169.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.021 169.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 169.4
Te2W (mp-22693) <0 1 1> <1 0 1> 0.021 228.7
Au (mp-81) <1 1 1> <0 0 1> 0.022 357.6
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.022 255.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.023 56.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.026 75.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.026 94.1
C (mp-66) <1 0 0> <1 1 0> 0.027 127.9
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.028 127.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.029 225.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.030 301.1
AlN (mp-661) <0 0 1> <0 0 1> 0.030 75.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.033 73.9
CdS (mp-672) <1 1 1> <1 1 0> 0.033 255.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.033 221.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.033 150.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.034 127.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.034 295.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.035 56.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.035 357.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.038 147.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.039 131.7
Mg (mp-153) <0 0 1> <0 0 1> 0.040 169.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.042 94.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.046 147.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.050 338.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.051 320.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.056 301.1
Ge (mp-32) <1 1 1> <0 0 1> 0.060 56.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 5 1 0 0 0
5 17 1 0 0 0
1 1 3 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
62.6 -15.5 -15.8 0 0 0
-15.5 62.6 -15.8 0 0 0
-15.8 -15.8 315.9 0 0 0
0 0 0 2355 0 0
0 0 0 0 2355 0
0 0 0 0 0 156.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
15.49
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00000 -0.00000 0.00024 -0.00000
0.00000 0.00000 -0.00000 0.00024 -0.00000 0.00000
0.00024 0.00024 -0.00194 -0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.00197 C/m2
Crystallographic Direction vmax
0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.67 -0.00 0.00
-0.00 5.67 0.00
0.00 0.00 3.43
Dielectric Tensor εij (total)
21.93 -0.00 -0.00
-0.00 21.93 0.00
-0.00 0.00 3.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.55
Polycrystalline dielectric constant εpoly
(total)
1.55
Refractive Index n
1.25
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1461 0.000 3
CdIBr (mp-1025115) 0.1520 0.013 3
BiTeCl (mp-28944) 0.1135 0.000 3
Li2UBr6 (mp-531472) 0.1262 0.001 3
Li2UI6 (mp-570813) 0.2217 0.000 3
LiV2OF5 (mp-765048) 0.7129 0.045 4
Ta2CrNO5 (mp-782717) 0.7174 0.065 4
SrLa6OsI12 (mp-567419) 0.6331 0.000 4
NaLa6OsI12 (mp-569905) 0.5175 0.000 4
LiMnFeF6 (mp-566418) 0.7057 0.000 4
CdI2 (mp-680092) 0.0198 0.002 2
CdI2 (mp-680113) 0.0196 0.002 2
CdI2 (mp-624418) 0.0207 0.002 2
CdI2 (mp-624406) 0.0196 0.002 2
CdI2 (mp-624400) 0.0198 0.002 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

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 [...]
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
-2.9218 eV
Corrected Energy
-17.5309 eV
-17.5309 eV = -17.5309 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24263
Submitted by
User remarks:
  • Lead iodide
  • High pressure experimental phase

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)