material

PbICl

ID:

mp-23053

DOI:

10.17188/1199198


Tags: Lead chloride 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
NM
Formation Energy / Atom
-1.062 eV

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

Energy Above Hull / Atom
0.046 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
6.44 g/cm3

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

Decomposes To
PbI2 + PbCl2
Band Gap
2.751 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 22137 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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%)

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]
TePb (mp-19717) <1 1 0> <0 1 0> 0.001 182.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.002 188.2
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.002 203.4
AlN (mp-661) <0 0 1> <1 0 1> 0.004 272.5
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.004 203.4
AlN (mp-661) <1 1 0> <1 0 1> 0.005 272.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.005 164.5
Ni (mp-23) <1 0 0> <1 0 0> 0.007 246.7
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.007 137.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.007 192.9
C (mp-48) <0 0 1> <0 0 1> 0.008 270.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.008 228.7
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.008 228.7
LiF (mp-1138) <1 1 1> <0 1 0> 0.008 228.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.009 90.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.010 77.2
Au (mp-81) <1 0 0> <1 0 0> 0.010 246.7
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.012 228.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.016 154.4
BN (mp-984) <1 0 0> <0 1 0> 0.017 228.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.017 272.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.017 246.7
Ag (mp-124) <1 0 0> <1 0 0> 0.018 246.7
CdS (mp-672) <0 0 1> <1 0 0> 0.018 246.7
BN (mp-984) <0 0 1> <0 1 0> 0.019 320.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.019 246.7
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.019 203.4
Mg (mp-153) <0 0 1> <1 0 0> 0.020 246.7
InP (mp-20351) <1 1 1> <1 0 0> 0.020 246.7
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.020 239.3
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.021 270.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.021 164.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.022 228.7
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.022 90.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.023 192.9
AlN (mp-661) <1 0 0> <1 1 0> 0.023 94.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.024 246.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.024 246.7
TiO2 (mp-390) <1 1 0> <0 1 0> 0.025 320.1
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.026 282.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.026 192.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.027 182.9
GaN (mp-804) <0 0 1> <0 0 1> 0.030 270.1
C (mp-66) <1 1 0> <0 1 0> 0.031 320.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.032 164.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.033 239.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.034 347.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.035 272.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.036 320.1
Ni (mp-23) <1 1 0> <0 1 0> 0.036 137.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
15 4 3 0 0 0
4 6 6 0 0 0
3 6 30 0 0 0
0 0 0 6 0 0
0 0 0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
79.3 -51.5 3.4 0 0 0
-51.5 242.2 -43.8 0 0 0
3.4 -43.8 41.8 0 0 0
0 0 0 154.5 0 0
0 0 0 0 748.2 0
0 0 0 0 0 374.3
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
4.30
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCuP (mp-20203) 0.3406 0.215 3
DyMnSi (mp-22101) 0.4225 0.048 3
ZrMnSi (mp-22227) 0.4244 0.018 3
ErMnSi (mp-19738) 0.4219 0.168 3
TbMnSi (mp-20597) 0.4140 0.197 3
Na2LiGaAs2 (mp-9722) 0.6562 0.000 4
LiYb2InGe2 (mp-977355) 0.6958 0.000 4
KNa4SnSb3 (mp-6758) 0.7006 0.005 4
K3Na2SnBi3 (mp-568329) 0.6765 0.000 4
LiCa2InGe2 (mp-570850) 0.6856 0.000 4
US2 (mp-639) 0.3218 0.000 2
ThSe2 (mp-7951) 0.3203 0.000 2
US2 (mp-669500) 0.4211 0.000 2
Yb2Au (mp-570901) 0.3634 0.006 2
ThS2 (mp-1146) 0.4019 0.000 2
Rb (mp-640416) 0.7443 0.057 1
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
None
U Values
--
Pseudopotentials
VASP PAW: Pb_d I Cl
Final Energy/Atom
-3.2254 eV
Corrected Energy
-38.7047 eV
-38.7047 eV = -38.7047 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22137
  • 32642
Submitted by
User remarks:
  • Lead chloride 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)