material

Pb(ClO2)2

ID:

mp-615141

DOI:

10.17188/1277801


Tags: High pressure experimental phase 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
-0.815 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(ClO2)2 (mp-555474) 0.1244 0.163 3
Ca(ClO2)2 (mp-561366) 0.2725 0.136 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
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead bis(chlorate(III))

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)