material

Pb

ID:

mp-22692

DOI:

10.17188/1198897

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Lead - HP

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
Non-magnetic
Formation Energy / Atom
0.047 eV

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

Energy Above Hull / Atom
0.047 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
10.72 g/cm3

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

Decomposes To
Pb
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
Im3m [229]
Hall
-I 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 288.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 249.5
AlN (mp-661) <0 0 1> <1 1 1> 111.1
AlN (mp-661) <1 0 0> <1 1 0> 249.5
AlN (mp-661) <1 1 1> <1 1 0> 294.8
AlN (mp-661) <1 0 1> <1 1 0> 158.7
AlN (mp-661) <1 1 0> <1 0 0> 288.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 144.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 249.5
GaAs (mp-2534) <1 1 0> <1 1 0> 45.4
GaAs (mp-2534) <1 1 1> <1 0 0> 288.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 80.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 194.4
GaAs (mp-2534) <1 0 0> <1 0 0> 32.1
GaN (mp-804) <0 0 1> <1 0 0> 80.2
GaN (mp-804) <1 0 0> <1 1 0> 158.7
GaN (mp-804) <1 0 1> <1 1 0> 113.4
GaN (mp-804) <1 1 0> <1 1 0> 90.7
GaN (mp-804) <1 1 1> <1 0 0> 240.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 83.3
SiO2 (mp-6930) <1 0 1> <1 1 1> 138.9
KCl (mp-23193) <1 1 0> <1 1 0> 181.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 113.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 249.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 204.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 272.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 64.1
KCl (mp-23193) <1 0 0> <1 0 0> 80.2
InAs (mp-20305) <1 0 0> <1 0 0> 80.2
InAs (mp-20305) <1 1 0> <1 1 0> 204.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 32.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 45.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 22.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 90.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 128.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 45.4
DyScO3 (mp-31120) <1 0 1> <1 1 1> 55.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 27.8
InAs (mp-20305) <1 1 1> <1 1 1> 194.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 288.6
CdS (mp-672) <1 0 0> <1 1 0> 204.1
CdS (mp-672) <1 0 1> <1 1 0> 158.7
CdS (mp-672) <1 1 0> <1 1 0> 204.1
LiF (mp-1138) <1 0 0> <1 0 0> 16.0
CdS (mp-672) <0 0 1> <1 1 1> 111.1
CdS (mp-672) <1 1 1> <1 0 0> 208.5
LiF (mp-1138) <1 1 0> <1 1 0> 22.7
LiF (mp-1138) <1 1 1> <1 1 1> 27.8
Te2W (mp-22693) <0 1 1> <1 0 0> 288.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 49 49 0 0 -0
49 16 49 0 0 0
49 49 16 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)
-17.4 13.1 13.1 0 0 0
13.1 -17.4 13.1 0 0 0
13.1 13.1 -17.4 0 0 0
0 0 0 55.7 0 0
0 0 0 0 55.7 0
0 0 0 0 0 55.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
-4.81
Poisson's Ratio
-0.00

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VCo2Sn (mp-21469) 0.0000 0.067 3
Li2GaAu (mp-30381) 0.0000 0.000 3
CeMgZn2 (mp-13254) 0.0000 0.000 3
MnAlPt2 (mp-10893) 0.0000 0.006 3
ScSnPt2 (mp-30844) 0.0000 0.057 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.048 2
Li3Au (mp-11247) 0.0000 0.000 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.175 2
Pr (mp-63) 0.0000 0.133 1
Se (mp-119) 0.0000 0.589 1
Er (mp-10753) 0.0000 0.141 1
Nd (mp-4) 0.0000 0.133 1
Tm (mp-10661) 0.0000 0.141 1
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
Final Energy/Atom
-3.6678 eV
Corrected Energy
-3.6678 eV
-3.6678 eV = -3.6678 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54314
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead - HP

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)