material

Pb

ID:

mp-20483

DOI:

10.17188/1195611


Tags: Lead - LP Lead

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
0.000 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
10.65 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
C (mp-66) <1 0 0> <1 0 0> 0.000 25.6
C (mp-66) <1 1 0> <1 1 0> 0.000 36.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 204.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 132.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 108.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 132.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 132.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 108.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 127.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.003 177.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.004 108.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.010 127.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.012 230.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.013 177.0
AlN (mp-661) <0 0 1> <1 1 1> 0.013 177.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.014 127.8
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.017 178.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.021 108.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.021 230.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.022 153.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.023 281.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.026 108.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.033 309.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.034 44.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.035 108.4
AlN (mp-661) <1 1 0> <1 1 0> 0.041 108.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.041 144.6
GaSe (mp-1943) <0 0 1> <1 1 0> 0.041 253.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.042 127.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.042 144.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.045 108.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.047 144.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.047 144.6
C (mp-66) <1 1 1> <1 0 0> 0.049 178.9
Mg (mp-153) <1 0 1> <1 0 0> 0.051 281.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.051 230.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.057 108.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.057 221.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.058 127.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.059 178.9
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.059 265.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.069 230.0
Cu (mp-30) <1 1 1> <1 0 0> 0.077 178.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.080 127.8
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.081 309.8
BN (mp-984) <1 0 0> <1 0 0> 0.082 76.7
BN (mp-984) <0 0 1> <1 1 0> 0.084 108.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.090 309.8
InAs (mp-20305) <1 0 0> <1 1 1> 0.093 309.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.101 289.1
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 0.25, 0.02 0.74
(100) 0.28, 0.02 0.25
(332) 0.29, 0.02 0.00
(322) 0.29, 0.02 0.00
(221) 0.29, 0.02 0.00
(211) 0.30, 0.02 0.00
(321) 0.32, 0.02 0.00
(331) 0.32, 0.02 0.00
(110) 0.33, 0.02 0.00
(311) 0.33, 0.02 0.00
(320) 0.34, 0.02 0.00
(310) 0.35, 0.02 0.00
(210) 0.35, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.26, 0.02

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 32 32 0 0 0
32 47 32 0 0 0
32 32 47 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
48.6 -19.8 -19.8 0 0 0
-19.8 48.6 -19.8 0 0 0
-19.8 -19.8 48.6 0 0 0
0 0 0 55.6 0 0
0 0 0 0 55.6 0
0 0 0 0 0 55.6
Shear Modulus GV
14 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Pb_d
Final Energy/Atom
-3.7001 eV
Corrected Energy
-3.7001 eV
-3.7001 eV = -3.7001 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648341
  • 77863
  • 54312
  • 64940
  • 64808
  • 151378
  • 105588
  • 96501
  • 648343
  • 648344
  • 57460
  • 52253
  • 53791

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)