material

PtPb2

ID:

mp-21318

DOI:

10.17188/1196739


Tags: Lead platinum (2/1) - HT, 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
Unknown
Formation Energy / Atom
-0.158 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
13.77 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
I4/mcm [140]
Hall
-I 4 2c
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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.002 151.3
BN (mp-984) <1 0 0> <1 1 1> 0.003 77.3
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.010 326.3
AlN (mp-661) <1 0 0> <0 0 1> 0.012 252.2
BN (mp-984) <0 0 1> <1 1 0> 0.016 175.6
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.017 154.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.017 252.2
C (mp-66) <1 1 0> <0 0 1> 0.022 252.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.024 175.6
GaN (mp-804) <0 0 1> <1 1 0> 0.025 117.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.027 117.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.029 175.6
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.031 175.6
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.031 309.1
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.032 309.1
C (mp-48) <1 0 0> <1 0 0> 0.039 289.8
C (mp-66) <1 1 1> <1 1 0> 0.040 175.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.046 252.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.047 289.8
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.055 130.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.056 234.2
TiO2 (mp-390) <0 0 1> <1 1 1> 0.056 231.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.059 151.3
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.066 195.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.071 289.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.078 248.4
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.078 175.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.078 252.2
Ni (mp-23) <1 1 0> <1 1 0> 0.079 175.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.085 289.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.086 289.8
Ni (mp-23) <1 0 0> <1 0 0> 0.086 124.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.087 331.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.097 252.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.099 289.8
C (mp-66) <1 0 0> <0 0 1> 0.101 50.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.105 117.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.105 201.8
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.105 309.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.105 289.8
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.106 175.6
SiC (mp-11714) <1 0 0> <1 1 1> 0.108 154.6
Te2W (mp-22693) <0 1 0> <1 0 1> 0.109 326.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.110 175.6
Ge (mp-32) <1 1 0> <1 1 0> 0.115 234.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.116 234.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.119 234.2
LiF (mp-1138) <1 1 1> <1 1 0> 0.120 58.5
Ge (mp-32) <1 0 0> <1 0 0> 0.125 165.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.126 165.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 56 56 0 0 0
56 98 56 0 0 0
56 56 98 0 0 0
0 0 0 15 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
13.7 -5 -5 0 0 0
-5 17 -6.8 0 0 0
-5 -6.8 17 0 0 0
0 0 0 67.3 0 0
0 0 0 0 93.6 0
0 0 0 0 0 93.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pt Pb_d
Final Energy/Atom
-4.6434 eV
Corrected Energy
-27.8605 eV
-27.8605 eV = -27.8605 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54316

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)