material

PtPbF6

ID:

mp-20458

DOI:

10.17188/1195589


Tags: High pressure experimental phase Lead hexafluoroplatinate

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
-2.107 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
7.47 g/cm3

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

Decomposes To
Stable
Band Gap
1.971 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.001 160.4
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.001 215.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.001 239.7
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.002 277.7
GaN (mp-804) <0 0 1> <0 0 1> 0.003 143.8
GaN (mp-804) <1 0 0> <0 0 1> 0.005 335.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 335.6
C (mp-48) <0 0 1> <0 0 1> 0.007 335.6
BN (mp-984) <0 0 1> <0 0 1> 0.009 335.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.010 335.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.014 320.7
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.017 143.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 143.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.027 92.6
C (mp-48) <1 0 0> <1 0 1> 0.027 287.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.032 335.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.032 53.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.034 335.6
BN (mp-984) <1 0 0> <1 0 1> 0.034 287.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.042 143.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.048 239.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.049 239.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.051 335.6
AlN (mp-661) <0 0 1> <0 0 1> 0.052 335.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.054 277.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.060 106.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.071 287.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.072 335.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.074 320.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.079 239.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.088 277.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.093 335.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.094 267.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.104 213.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.104 213.8
Al (mp-134) <1 0 0> <1 0 0> 0.104 213.8
CdS (mp-672) <0 0 1> <1 1 0> 0.105 92.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.106 92.6
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.107 143.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.110 185.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.114 277.7
LaF3 (mp-905) <1 0 1> <1 0 1> 0.119 71.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.128 191.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.131 267.3
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.133 277.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.136 191.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.139 277.7
Cu (mp-30) <1 0 0> <1 0 0> 0.141 53.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.150 53.5
SiC (mp-11714) <1 0 0> <1 0 1> 0.151 287.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 48 45 5 0 0
48 56 45 -5 -0 0
45 45 130 0 -0 0
5 -5 0 20 0 -0
0 -0 -0 0 20 5
0 0 0 -0 5 4
Compliance Tensor Sij (10-12Pa-1)
107.6 -93.8 -4.8 -48 0 0
-93.8 107.6 -4.8 48 0 0
-4.8 -4.8 11 0 0 0
-48 48 0 72.8 0 0
0 0 0 0 72.8 -95.9
0 0 0 0 -95.9 403
Shear Modulus GV
16 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
10.52
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaPbF6 (mp-19799) 0.4016 0.000 3
SrNiF6 (mp-555718) 0.4575 0.000 3
BaIrF6 (mp-13545) 0.5207 0.000 3
SrRhF6 (mp-9926) 0.3064 0.000 3
BaRhF6 (mp-7660) 0.5505 0.000 3
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: F Pt Pb_d
Final Energy/Atom
-4.3940 eV
Corrected Energy
-35.1522 eV
-35.1522 eV = -35.1522 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 4057
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead hexafluoroplatinate

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)