material

Pb(CO2)2

ID:

mp-22747

DOI:

10.17188/1183750


Tags: Lead oxalate

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
-1.622 eV

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

Energy Above Hull / Atom
0.063 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
4.90 g/cm3

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

Decomposes To
CO2 + PbCO3 + C
Band Gap
2.787 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 109830 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
Al (mp-134) <1 0 0> <0 0 1> 0.001 179.8
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.002 155.7
GaSe (mp-1943) <1 0 1> <1 0 1> 0.003 207.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 179.8
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.005 259.5
Mg (mp-153) <0 0 1> <0 1 -1> 0.007 165.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.007 259.5
GaTe (mp-542812) <1 0 -1> <1 -1 -1> 0.008 228.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.009 309.9
Ni (mp-23) <1 0 0> <1 -1 1> 0.010 185.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.010 309.9
KTaO3 (mp-3614) <1 1 0> <0 1 -1> 0.011 206.8
SiC (mp-7631) <1 0 1> <0 1 -1> 0.011 330.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.012 179.8
C (mp-66) <1 0 0> <0 1 -1> 0.012 206.8
YAlO3 (mp-3792) <1 1 0> <1 -1 1> 0.013 277.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.013 201.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 209.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.015 155.7
Cu (mp-30) <1 1 1> <0 1 0> 0.016 204.1
MoS2 (mp-1434) <0 0 1> <0 1 -1> 0.016 165.4
GaTe (mp-542812) <0 0 1> <1 -1 -1> 0.016 228.4
WS2 (mp-224) <0 0 1> <0 1 -1> 0.016 165.4
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.016 321.2
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 0.018 321.2
LaF3 (mp-905) <1 0 0> <1 -1 1> 0.018 323.8
Cu (mp-30) <1 0 0> <1 0 -1> 0.018 91.8
GaAs (mp-2534) <1 1 0> <0 1 -1> 0.018 330.8
Mg (mp-153) <1 0 1> <1 1 -1> 0.019 130.9
Au (mp-81) <1 0 0> <0 1 0> 0.020 122.4
InAs (mp-20305) <1 0 0> <1 -1 1> 0.020 231.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.021 269.8
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.022 321.2
ZnSe (mp-1190) <1 1 0> <0 1 -1> 0.023 330.8
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.024 259.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.024 309.9
DyScO3 (mp-31120) <1 0 1> <1 0 -1> 0.024 275.3
Ga2O3 (mp-886) <1 0 -1> <1 -1 1> 0.024 231.3
BN (mp-984) <1 0 0> <1 0 -1> 0.026 137.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.026 204.1
GaN (mp-804) <1 0 0> <1 -1 0> 0.026 84.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.027 193.7
Ag (mp-124) <1 0 0> <0 1 0> 0.029 122.4
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.030 259.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.031 239.8
TiO2 (mp-390) <1 1 0> <0 1 -1> 0.031 206.8
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.031 155.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.031 155.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.032 359.7
C (mp-48) <1 1 0> <0 1 -1> 0.032 165.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 14 15 4 8 -2
14 56 16 11 2 1
15 16 31 7 8 7
4 11 7 17 9 2
8 2 8 9 15 4
-2 1 7 2 4 15
Compliance Tensor Sij (10-12Pa-1)
56.7 -10.3 -23.1 16.9 -35.8 27.2
-10.3 26.6 -9.1 -21.2 20 0
-23.1 -9.1 58.7 -5.3 -7.2 -29
16.9 -21.2 -5.3 104.8 -67.8 6.9
-35.8 20 -7.2 -67.8 138.1 -28.5
27.2 0 -29 6.9 -28.5 93
Shear Modulus GV
14 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
3.53
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmBS3 (mp-972448) 0.5303 0.017 3
AgNO3 (mp-638686) 0.4749 0.002 3
AgNO3 (mp-669466) 0.4163 0.005 3
TlCO2 (mp-556745) 0.2848 0.041 3
CaCO3 (mp-1079918) 0.5287 0.016 3
H4CSN2 (mp-735023) 0.5227 0.010 4
H4CSN2 (mp-721896) 0.4709 0.006 4
H4CSN2 (mp-23930) 0.5327 0.000 4
KC(NO2)2 (mp-555541) 0.4489 0.459 4
BaH2(CO2)2 (mp-601226) 0.4997 0.193 4
H2C3 (mp-995217) 0.6666 0.143 2
HC2 (mp-995184) 0.6874 0.163 2
BCl2 (mp-23316) 0.5968 0.116 2
BF2 (mp-27864) 0.5829 0.122 2
NO (mp-1079684) 0.6773 0.883 2
KSbN(OF)3 (mp-556904) 0.6711 0.051 5
KCBr(NO2)2 (mp-558178) 0.3975 0.475 5
KBiN(ClO)3 (mp-649415) 0.6247 0.006 5
RbSb2C2O4F5 (mp-560900) 0.6005 0.015 5
SbH3CS2N (mp-698424) 0.6867 0.540 5
CdH8C2S2(BrN2)2 (mp-697260) 0.7203 0.042 6
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: C O Pb_d
Final Energy/Atom
-7.2075 eV
Corrected Energy
-106.5226 eV
-106.5226 eV = -100.9043 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109830
  • 109831
Submitted by
User remarks:
  • Lead oxalate

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)