material

PbO

ID:

mp-19921

DOI:

10.17188/1195107


Tags: Litharge Lead oxide - alpha Lead 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
-1.488 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
8.47 g/cm3

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

Decomposes To
Stable
Band Gap
1.470 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
DyScO3 (mp-31120) <0 0 1> <1 1 0> -0.004 30.5
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.002 91.4
GaAs (mp-2534) <1 1 0> <1 1 0> -0.002 91.4
TeO2 (mp-2125) <1 0 1> <1 1 0> -0.002 152.3
BN (mp-984) <1 0 1> <1 0 0> -0.001 215.4
AlN (mp-661) <1 1 1> <1 0 0> -0.000 86.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.000 86.2
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.000 172.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.000 91.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.000 172.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 33.0
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.001 91.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 33.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.002 107.7
Ge (mp-32) <1 1 1> <1 0 0> 0.003 172.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.004 193.9
Ge (mp-32) <1 1 0> <1 1 0> 0.004 91.4
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.005 298.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.006 313.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.007 91.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.008 43.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.008 236.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.009 323.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.011 86.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.012 99.0
GaN (mp-804) <0 0 1> <1 0 0> 0.012 193.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.012 107.7
Ge (mp-32) <1 0 0> <0 0 1> 0.013 33.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.014 148.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.015 150.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.015 325.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 103.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.016 103.9
Si (mp-149) <1 0 0> <0 0 1> 0.016 148.5
BN (mp-984) <0 0 1> <1 0 0> 0.016 150.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.016 132.0
Si (mp-149) <1 1 0> <1 0 1> 0.018 298.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.019 190.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.019 298.5
Mg (mp-153) <1 0 1> <1 1 1> 0.023 173.2
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.023 69.3
Al (mp-134) <1 1 1> <1 1 1> 0.023 311.8
Al (mp-134) <1 1 0> <1 1 1> 0.024 69.3
GaN (mp-804) <1 1 1> <1 0 1> 0.025 244.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.026 82.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.027 243.7
GaSe (mp-1943) <1 1 1> <1 0 0> 0.027 236.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.027 121.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.027 152.3
AlN (mp-661) <0 0 1> <1 0 0> 0.028 150.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 49 1 0 0 0
49 53 1 0 0 0
1 1 -1 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
139.6 -130.1 14.7 0 0 0
-130.1 139.6 14.7 0 0 0
14.7 14.7 -1235 0 0 0
0 0 0 160.6 0 0
0 0 0 0 160.6 0
0 0 0 0 0 19.9
Shear Modulus GV
16 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
-6 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
-45.57
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: O Pb_d
Final Energy/Atom
-5.4548 eV
Corrected Energy
-23.2238 eV
-23.2238 eV = -21.8192 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 62848
  • 62849
  • 26596
  • 53927
  • 600296
  • 647260
  • 64778
  • 94333
  • 62847
  • 99776
  • 15466
  • 62840
  • 62841
  • 62842
  • 62843
  • 62844
  • 62845
  • 62846
  • 64799

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)