material

Pb(ClO2)2

ID:

mp-615141

DOI:

10.17188/1277801

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Lead bis(chlorate(III))

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
-0.817 eV

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

Energy Above Hull / Atom
0.146 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
4.70 g/cm3

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

Decomposes To
Pb(ClO3)2 + PbCl2
Band Gap
1.162 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
Ccce [68]
Hall
C 2 2 1bc
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 ↑ ↓

  • 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]
Si (mp-149) <1 0 0> <0 1 0> 0.000 149.7
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.000 149.7
Ge (mp-32) <1 0 0> <0 1 0> 0.000 299.3
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.001 224.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.002 316.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.002 149.7
Mg (mp-153) <1 1 0> <1 0 0> 0.003 316.3
GaAs (mp-2534) <1 0 0> <0 1 0> 0.007 299.3
Ni (mp-23) <1 1 0> <1 0 0> 0.012 158.1
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.015 299.3
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.016 235.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.017 87.5
GaN (mp-804) <1 1 0> <1 0 0> 0.020 316.3
SiC (mp-11714) <1 0 1> <1 0 1> 0.023 223.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.025 158.1
Mg (mp-153) <1 1 1> <0 1 0> 0.026 149.7
Au (mp-81) <1 0 0> <0 1 0> 0.028 299.3
GaN (mp-804) <1 0 1> <1 1 0> 0.029 262.4
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.029 187.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.034 187.1
GaP (mp-2490) <1 0 0> <0 1 0> 0.035 149.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.036 187.1
C (mp-66) <1 0 0> <0 1 0> 0.036 336.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.040 87.5
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.043 149.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.043 237.2
C (mp-48) <1 1 0> <0 1 0> 0.044 336.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.045 261.9
GaN (mp-804) <1 0 0> <0 1 0> 0.047 187.1
Cu (mp-30) <1 0 0> <1 1 0> 0.048 262.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.048 261.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.051 158.1
SiC (mp-8062) <1 1 1> <0 1 0> 0.056 261.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.056 158.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.056 149.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.060 237.2
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.062 299.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.062 224.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.065 237.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.065 237.2
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.067 187.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.070 79.1
Al (mp-134) <1 0 0> <0 1 0> 0.073 149.7
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.074 262.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.075 158.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.077 316.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.080 316.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.082 79.1
SiC (mp-7631) <1 0 1> <0 1 0> 0.087 187.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.093 37.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 5 24 0 0 0
5 7 5 0 0 0
24 5 52 0 0 0
0 0 0 1 0 0
0 0 0 0 23 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
24.9 -9.2 -10.5 0 0 0
-9.2 148.6 -9.6 0 0 0
-10.5 -9.6 24.8 0 0 0
0 0 0 1174.4 0 0
0 0 0 0 43.4 0
0 0 0 0 0 241.3
Shear Modulus GV
11 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
15.83
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Pb_d Cl O
Final Energy/Atom
-4.1232 eV
Corrected Energy
-63.3427 eV
-63.3427 eV = -57.7244 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68484

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)