material

PtPbF6

ID:

mp-20458

DOI:

10.17188/1195589


Tags: 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
Unknown
Formation Energy / Atom
-2.112 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: F Pt Pb_d
Final Energy/Atom
-4.3963 eV
Corrected Energy
-35.1705 eV
-35.1705 eV = -35.1705 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.46 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.78 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.20 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.52 eV
derivative discontinuity
functional
GLLB-SC
0.74 eV

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ICSD IDs
  • 4057

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)