material

Cs2PtF6

ID:

mp-9262

DOI:

10.17188/1313098


Tags: High pressure experimental phase Cesium hexafluoroplatinate - beta

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
-2.486 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
4.83 g/cm3

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

Decomposes To
Stable
Band Gap
2.814 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
Fm3m [225]
Hall
-F 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.005 171.1
Ni (mp-23) <1 1 1> <1 1 1> 0.006 148.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.006 256.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.006 242.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.007 121.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.007 85.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 242.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 171.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.010 242.0
Ag (mp-124) <1 0 0> <1 0 0> 0.016 85.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 85.6
AlN (mp-661) <1 1 0> <1 1 0> 0.028 242.0
Au (mp-81) <1 0 0> <1 0 0> 0.033 85.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.048 121.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.055 121.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.056 242.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.071 256.7
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.072 256.7
Si (mp-149) <1 1 1> <1 0 0> 0.072 256.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.074 256.7
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.085 256.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.086 121.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.086 85.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.094 121.0
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.094 256.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.095 85.6
Ge (mp-32) <1 0 0> <1 0 0> 0.101 171.1
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.103 256.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.114 242.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.133 171.1
InP (mp-20351) <1 0 0> <1 0 0> 0.157 171.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 11 11 0 0 -0
11 24 11 -0 0 0
11 11 24 0 -0 0
0 -0 0 6 0 0
0 0 -0 0 6 0
-0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
59.7 -18.8 -18.8 0 0 0
-18.8 59.7 -18.8 0 0 0
-18.8 -18.8 59.7 0 0 0
0 0 0 170.5 0 0
0 0 0 0 170.5 0
0 0 0 0 0 170.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2CoF6 (mp-561078) 0.0114 0.000 3
Rb2CrF6 (mp-560562) 0.0059 0.017 3
Ba2H6Ru (mp-697038) 0.0272 0.000 3
Ba2H6Os (mp-697044) 0.0243 0.000 3
Cs2PdF6 (mp-504729) 0.0457 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 Cs_sv Pt
Final Energy/Atom
-4.2968 eV
Corrected Energy
-38.6715 eV
-38.6715 eV = -38.6715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78955
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium hexafluoroplatinate - beta

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)