material

Cs2PtF6
ID:

mp-9262
DOI:

10.17188/1313098

Tags: Cesium hexafluoroplatinate - beta

Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.482 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
2.787 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

Electronic Structure

Topological data for ICSD ID 78955 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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:
Visualize with ELATE
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)
58.1 -18.2 -18.2 0 0 0
-18.2 58.1 -18.2 0 0 0
-18.2 -18.2 58.1 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.23 0.00 0.00
0.00 2.23 -0.00
0.00 -0.00 2.23
Dielectric Tensor εij (total)
5.66 0.00 0.00
0.00 5.66 -0.00
0.00 -0.00 5.66
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.23
Polycrystalline dielectric constant εpoly
(total)
5.66
Refractive Index n
1.49
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2H6Ru (mp-697038) 0.0132 0.000 3
Ba2H6Os (mp-697044) 0.0126 0.000 3
Rb2CrF6 (mp-642160) 0.0056 0.000 3
Rb2CrF6 (mp-560562) 0.0045 0.000 3
Rb2CoF6 (mp-561078) 0.0055 0.000 3
Cs4TlSbCl12 (mp-650007) 0.5907 0.000 4
Cs2TlSiH6 (mp-989560) 0.7444 0.015 4
Cs4BiSbCl12 (mp-23583) 0.6481 0.000 4
LiMgH6Ir (mp-866640) 0.4960 0.000 4
Rb19O3 (mp-779582) 0.6403 0.043 2
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pt F
Final Energy/Atom
-4.3030 eV
Corrected Energy
-38.7273 eV
-38.7273 eV = -38.7273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 78955
Submitted by
User remarks:
  • 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)