material

Pb3O4

ID:

mp-22633

DOI:

10.17188/1198840


Tags: Dilead lead(IV) oxide - LT Minium Minium low Dilead lead(IV) oxide

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
Unknown
Formation Energy / Atom
-1.468 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
8.25 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

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]
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
-3.7 219.3 -204.8 0 0 0
-3.7 -204.8 219.3 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
13.67
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Pb_d
Final Energy/Atom
-5.4727 eV
Corrected Energy
-164.4735 eV
-164.4735 eV = -153.2369 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29094
  • 4106
  • 42484
  • 22325
  • 9755
  • 36253

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)