material

PbCl2

ID:

mp-23291

DOI:

10.17188/1199398


Tags: Cotunnite High pressure experimental phase Lead chloride - HP Lead chloride

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
-1.541 eV

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

Energy Above Hull / Atom
0.006 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
5.53 g/cm3

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

Decomposes To
PbCl2
Band Gap
3.794 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

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 171.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 253.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 253.6
AlN (mp-661) <0 0 1> <0 0 1> 214.0
AlN (mp-661) <1 0 0> <0 0 1> 249.7
AlN (mp-661) <1 0 1> <0 1 0> 214.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 178.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 214.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 107.0
GaAs (mp-2534) <1 0 0> <0 0 1> 321.0
GaAs (mp-2534) <1 1 0> <0 0 1> 321.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 285.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 169.1
GaN (mp-804) <1 0 1> <0 0 1> 285.4
GaN (mp-804) <1 1 1> <0 0 1> 321.0
KCl (mp-23193) <1 1 0> <1 1 0> 169.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 214.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 214.0
DyScO3 (mp-31120) <1 1 0> <1 0 1> 243.4
InAs (mp-20305) <1 0 0> <0 1 0> 342.7
CdS (mp-672) <1 0 1> <0 0 1> 249.7
Te2W (mp-22693) <0 1 0> <1 0 1> 162.3
Te2W (mp-22693) <1 0 0> <1 0 0> 291.5
TePb (mp-19717) <1 1 1> <0 1 1> 223.0
Te2Mo (mp-602) <1 1 0> <0 0 1> 285.4
Ag (mp-124) <1 0 0> <0 1 0> 85.7
Ag (mp-124) <1 1 1> <0 0 1> 214.0
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 142.7
BN (mp-984) <0 0 1> <0 1 1> 223.0
BN (mp-984) <1 0 0> <0 0 1> 178.4
BN (mp-984) <1 1 0> <1 0 1> 243.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 171.4
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 253.6
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 253.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 214.2
Al (mp-134) <1 0 0> <1 1 1> 275.3
CdTe (mp-406) <1 1 1> <0 1 1> 223.0
TeO2 (mp-2125) <0 1 0> <0 1 1> 278.7
TeO2 (mp-2125) <1 0 0> <0 1 1> 278.7
SiC (mp-7631) <1 0 0> <0 0 1> 142.7
SiC (mp-7631) <1 0 1> <0 0 1> 142.7
MgO (mp-1265) <1 1 0> <0 1 1> 334.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 42.8
TiO2 (mp-2657) <1 0 1> <0 1 0> 128.5
C (mp-66) <1 0 0> <0 0 1> 249.7
GaN (mp-804) <0 0 1> <0 1 0> 214.2
GaN (mp-804) <1 0 0> <0 0 1> 356.7
SiO2 (mp-6930) <0 0 1> <0 1 1> 278.7
KCl (mp-23193) <1 0 0> <0 0 1> 285.4
GdScO3 (mp-5690) <1 1 0> <1 0 1> 243.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 7 18 0 0 0
7 24 13 0 -0 0
18 13 44 0 0 0
0 0 0 10 0 0
0 -0 0 0 18 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
43 -4.8 -16 0 0 0
-4.8 51.1 -13.2 0 0 0
-16 -13.2 33.4 0 0 0
0 0 0 102.7 0 0
0 0 0 0 56.3 0
0 0 0 0 0 537.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
4.14
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KAg3Se2 (mp-9782) 0.5845 0.000 3
GdAl2Ni (mp-630019) 0.6032 0.000 3
Nd(Sn2Rh)2 (mp-669722) 0.5847 0.000 3
BaBrCl (mp-28049) 0.5227 0.049 3
PbBrCl (mp-22997) 0.3622 0.010 3
Rb2O (mp-755738) 0.2945 0.032 2
PRu2 (mp-21911) 0.3731 0.000 2
Tb2Pt (mp-11551) 0.3851 0.000 2
PbF2 (mp-2511) 0.3707 0.023 2
PbBr2 (mp-28077) 0.3589 0.016 2
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: Cl Pb_d
Final Energy/Atom
-3.6154 eV
Corrected Energy
-43.3853 eV
-43.3853 eV = -43.3853 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 81976
  • 27736
  • 15806
  • 52346
  • 43344
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead chloride - HP

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)