material

PbI2

ID:

mp-567503

DOI:

10.17188/1273902


Tags: Lead iodide

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
-0.676 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 -15.8 315.8 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
15.48
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 0.00533 0.00000
0.00000 0.00000 0.00000 0.00533 0.00000 0.00000
0.00072 0.00072 -0.00194 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00202 C/m2
Crystallographic Direction vmax
1.00000
0.71429
0.71429

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.6787 0.293 4
LiCaNiF6 (mp-559584) 0.6803 0.000 4
LiSmAlF6 (mp-8315) 0.5678 0.248 4
NaLa6OsI12 (mp-569905) 0.5438 0.000 4
SrLa6OsI12 (mp-567419) 0.6334 0.000 4
CdI2 (mp-680113) 0.0105 0.002 2
CdI2 (mp-624406) 0.0102 0.002 2
CdI2 (mp-624400) 0.0094 0.002 2
CdI2 (mp-680092) 0.0095 0.002 2
CdI2 (mp-624418) 0.0106 0.002 2
CaPbI4 (mp-753670) 0.1994 0.000 3
Li2UI6 (mp-570813) 0.2037 0.000 3
Li2UBr6 (mp-675438) 0.1231 0.000 3
BiTeCl (mp-28944) 0.1700 0.000 3
Li2UBr6 (mp-531472) 0.0804 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
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

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)