material

PbCl2
ID:

mp-862871
DOI:

10.17188/1309686

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
-1.548 eV

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

Energy Above Hull / Atom
0.000 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
4.44 g/cm3

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

Decomposes To
Stable
Band Gap
3.372 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
LiF (mp-1138) <1 0 0> <1 0 1> 0.000 166.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.015 274.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.019 336.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.020 274.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 366.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.024 278.0
C (mp-66) <1 0 0> <1 0 0> 0.025 152.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.026 122.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.030 336.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.032 172.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.037 259.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.038 278.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.041 336.0
C (mp-48) <0 0 1> <1 0 0> 0.041 213.8
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.041 222.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.042 259.2
Mg (mp-153) <1 0 0> <1 0 1> 0.042 166.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.043 222.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.045 216.0
C (mp-48) <1 0 0> <1 1 1> 0.050 190.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.051 274.9
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.052 122.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.052 213.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.053 278.0
C (mp-48) <1 0 1> <1 0 1> 0.054 222.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.054 278.0
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.058 216.0
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.059 278.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.062 244.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.064 278.7
C (mp-66) <1 1 0> <1 1 0> 0.064 345.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.068 166.8
GaN (mp-804) <1 0 0> <1 0 1> 0.069 166.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.071 278.7
Ge (mp-32) <1 1 0> <1 0 1> 0.072 278.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.073 278.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.074 278.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.074 244.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.078 232.2
SiC (mp-7631) <1 0 0> <1 0 1> 0.080 333.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.081 232.2
AlN (mp-661) <1 0 0> <1 0 1> 0.083 111.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.084 278.0
Mg (mp-153) <1 0 1> <1 0 0> 0.092 336.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.096 183.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.097 244.4
BN (mp-984) <1 0 0> <0 0 1> 0.098 232.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.099 305.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.102 152.7
Ni (mp-23) <1 1 0> <0 0 1> 0.106 139.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
46 25 25 0 0 0
25 33 28 0 0 0
25 28 33 0 0 0
0 0 0 27 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
38.3 -15.4 -15.4 0 0 0
-15.4 103.4 -74.7 0 0 0
-15.4 -74.7 103.4 0 0 0
0 0 0 37.4 0 0
0 0 0 0 150 0
0 0 0 0 0 150
Shear Modulus GV
10 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
3.38
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.14 0.00 0.00
0.00 3.95 0.00
0.00 0.00 3.95
Dielectric Tensor εij (total)
23.70 0.00 0.00
0.00 21.01 0.00
0.00 0.00 21.01
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.01
Polycrystalline dielectric constant εpoly
(total)
21.91
Refractive Index n
2.00
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-690490) 0.0469 0.033 3
NbCrO4 (mp-690470) 0.0702 0.027 3
LiV2F6 (mp-559701) 0.0637 0.000 3
Ga2TeO6 (mp-28931) 0.0736 0.000 3
Cr2TeO6 (mp-24917) 0.1003 0.000 3
Ta2CrNO5 (mp-782717) 0.2050 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2117 0.005 4
LiV3(OF3)2 (mp-868491) 0.2175 0.000 4
Ta2CrNO5 (mp-849666) 0.2272 0.077 4
Ta2CrNO5 (mp-849504) 0.1948 0.065 4
RhI2 (mp-862601) 0.0362 0.146 2
RhCl2 (mp-867259) 0.0299 0.192 2
CrO2 (mp-19177) 0.0452 0.000 2
MgF2 (mp-1249) 0.0310 0.000 2
CaCl2 (mp-22904) 0.0400 0.000 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: Pb_d Cl
Final Energy/Atom
-3.6215 eV
Corrected Energy
-24.1851 eV
Uncorrected energy = -21.7291 eV Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV Corrected energy = -24.1851 eV

Detailed input parameters and outputs for all calculations

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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)