material

Pb3O4

ID:

mp-22633

DOI:

10.17188/1198840


Tags: Lead oxide (3/4) Dilead lead(IV) oxide Lead oxide (3/4) - LT High pressure experimental phase Minium low Minium

Material Details

Final Magnetic Moment
0.004 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
-1.461 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
8.22 g/cm3

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

Decomposes To
Stable
Band Gap
1.133 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/mbc [135]
Hall
-P 4c 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 162.9
Al (mp-134) <1 0 0> <0 0 1> 0.001 81.4
C (mp-66) <1 0 0> <1 0 0> 0.001 305.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.002 81.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.005 244.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.005 81.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.008 305.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.008 162.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.015 259.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.018 162.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.025 244.3
C (mp-66) <1 1 0> <0 0 1> 0.025 162.9
GaN (mp-804) <1 0 1> <1 1 0> 0.033 173.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.037 162.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.040 183.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.042 183.6
GaSe (mp-1943) <1 0 0> <1 0 1> 0.044 203.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.056 162.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.066 259.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.066 305.9
CdS (mp-672) <1 0 0> <1 1 0> 0.071 86.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.071 183.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.071 81.4
Cu (mp-30) <1 1 1> <1 0 0> 0.074 183.6
Ge (mp-32) <1 0 0> <0 0 1> 0.095 162.9
CdS (mp-672) <1 1 0> <1 0 0> 0.103 244.8
Mg (mp-153) <0 0 1> <1 1 1> 0.107 237.7
Mg (mp-153) <1 0 1> <1 1 0> 0.108 173.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.110 237.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.110 237.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.124 244.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.137 244.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.161 183.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.200 305.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.206 305.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.207 305.9
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.223 122.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.236 61.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.237 81.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.247 305.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.252 162.9
BN (mp-984) <0 0 1> <1 0 0> 0.260 244.8
GaN (mp-804) <1 0 0> <1 0 0> 0.280 305.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.286 305.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.294 61.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.304 305.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.312 305.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.370 183.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.401 237.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.450 305.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 26 26 0 0 0
26 42 40 0 0 0
26 40 42 0 0 0
0 0 0 24 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
11.8 -3.7 -3.7 0 0 0
-3.7 219.5 -204.9 0 0 0
-3.7 -204.9 219.5 0 0 0
0 0 0 40.8 0 0
0 0 0 0 59.9 0
0 0 0 0 0 59.9
Shear Modulus GV
18 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
13.68
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti(SnO2)2 (mp-18288) 0.4178 0.001 3
Sn(PbO2)2 (mp-22467) 0.2592 0.000 3
Pt(PbO2)2 (mp-29332) 0.3656 0.003 3
Ni(SbO2)2 (mp-541605) 0.4136 0.039 3
Fe(SbO2)2 (mp-510588) 0.4137 0.000 3
TaZn2WO6 (mvc-5048) 0.5072 0.154 4
Zn2MoWO6 (mvc-16352) 0.4881 0.050 4
Zn2CrWO6 (mvc-6670) 0.5078 0.078 4
Ca2TiNb2O8 (mvc-71) 0.4882 0.179 4
Ca2Ta2WO8 (mvc-2864) 0.5223 0.288 4
NiO2 (mvc-12901) 0.5188 0.178 2
Pb3O4 (mp-21452) 0.1657 0.000 2
Pb2O3 (mp-20078) 0.5045 0.010 2
CrO2 (mvc-5834) 0.5049 0.071 2
FeO2 (mvc-5967) 0.4998 0.165 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6851 0.058 5
Li4VCr(WO6)2 (mp-761696) 0.6938 0.059 5
Li4VFe(WO6)2 (mp-761519) 0.6921 0.156 5
LaZnCrWO6 (mvc-9890) 0.7098 0.166 5
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 O
Final Energy/Atom
-5.4721 eV
Corrected Energy
-164.4567 eV
-164.4567 eV = -153.2201 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29094
  • 9753
  • 42484
  • 9756
  • 9757
  • 647261
  • 647269
  • 647270
  • 4107
  • 22325
  • 36253
  • 9754
  • 4106
Submitted by
User remarks:
  • Dilead lead(IV) oxide
  • High pressure experimental phase
  • Minium

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)