material

Cs2PtBr6

ID:

mp-30062

DOI:

10.17188/1204490


Tags: High pressure experimental phase Dicesium hexabromoplatinate

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
-1.067 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
1.433 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 122.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 172.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.002 122.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 172.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 122.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 172.6
Ni (mp-23) <1 0 0> <1 0 0> 0.007 122.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 244.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.009 244.2
Mg (mp-153) <1 1 0> <1 1 0> 0.010 172.6
Mg (mp-153) <1 1 1> <1 0 0> 0.010 122.1
GaN (mp-804) <1 1 1> <1 0 0> 0.015 122.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.016 122.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.016 172.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 172.6
GaN (mp-804) <1 1 0> <1 1 0> 0.024 172.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.028 122.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.034 244.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.044 122.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.045 172.6
Si (mp-149) <1 0 0> <1 0 0> 0.046 122.1
Si (mp-149) <1 1 0> <1 1 0> 0.047 172.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.047 122.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.048 172.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.048 122.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.049 172.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.059 172.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.084 172.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.091 172.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.161 122.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.195 244.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.202 122.1
SiC (mp-7631) <1 1 0> <1 0 0> 0.205 244.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
15 5 5 0 0 0
5 15 5 0 0 0
5 5 15 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
83.2 -21.3 -21.3 0 0 0
-21.3 83.2 -21.3 0 0 0
-21.3 -21.3 83.2 0 0 0
0 0 0 188.5 0 0
0 0 0 0 188.5 0
0 0 0 0 0 188.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2MoCl6 (mp-570990) 0.0320 0.000 3
Cs2TaCl6 (mp-569885) 0.0244 0.000 3
Cs2SeCl6 (mp-27830) 0.0313 0.000 3
Cs2WCl6 (mp-30234) 0.0297 0.000 3
Na2H6Ir (mp-1022729) 0.0332 0.157 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: Br Cs_sv Pt
Final Energy/Atom
-3.0177 eV
Corrected Energy
-27.1592 eV
-27.1592 eV = -27.1592 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77381
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium hexabromoplatinate

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)