material

Pt3Pb

ID:

mp-20828

DOI:

10.17188/1196029


Tags: Lead platinum (1/3)

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
-0.095 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
18.65 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
Pm3m [221]
Hall
-P 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]
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 207.0
Si (mp-149) <1 1 1> <1 1 1> 0.001 207.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 136.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 153.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 217.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.003 217.3
C (mp-66) <1 1 0> <1 1 0> 0.005 72.4
C (mp-66) <1 1 1> <1 1 1> 0.005 88.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.011 88.7
Mg (mp-153) <1 1 1> <1 0 0> 0.017 273.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 153.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.018 88.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 153.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.019 217.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.023 153.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 217.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.024 307.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.026 72.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.029 153.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.030 217.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.037 265.6
BN (mp-984) <1 0 0> <1 0 0> 0.039 290.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.046 153.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.047 217.3
C (mp-48) <0 0 1> <1 1 1> 0.048 207.0
C (mp-48) <1 1 1> <1 1 0> 0.052 169.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.076 153.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.077 289.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.082 222.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.087 207.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.087 153.7
GaN (mp-804) <1 1 1> <1 0 0> 0.088 273.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.089 169.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.089 217.3
AlN (mp-661) <1 1 0> <1 1 0> 0.098 217.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.098 136.6
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.100 217.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.101 153.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.102 85.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.104 96.6
AlN (mp-661) <0 0 1> <1 1 0> 0.106 169.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.107 217.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.109 153.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.110 204.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.112 217.3
BN (mp-984) <1 0 1> <1 1 1> 0.116 325.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.145 324.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.160 169.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.161 136.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.172 307.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
218 149 149 -0 -0 -0
149 218 149 -0 -0 -0
149 149 218 -0 -0 -0
-0 -0 -0 55 -0 -0
-0 -0 -0 -0 55 -0
-0 -0 -0 -0 -0 55
Compliance Tensor Sij (10-12Pa-1)
10.2 -4.1 -4.1 0 0 0
-4.1 10.2 -4.1 0 0 0
-4.1 -4.1 10.2 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
47 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Pt Pb_d
Final Energy/Atom
-5.5612 eV
Corrected Energy
-22.2446 eV
-22.2446 eV = -22.2446 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105603
  • 648399

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)