material

Cs2PtBr6

ID:

mp-30062

DOI:

10.17188/1204490


Tags: 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
NM
Formation Energy / Atom
-1.056 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
1.543 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 77381 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.52 -0.00 0.00
-0.00 3.52 0.00
0.00 0.00 3.52
Dielectric Tensor εij (total)
7.78 -0.00 0.00
-0.00 7.78 0.00
0.00 0.00 7.78
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.52
Polycrystalline dielectric constant εpoly
(total)
7.78
Refractive Index n
1.88
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2WCl6 (mp-30234) 0.0201 0.000 3
Cs2SeCl6 (mp-27830) 0.0182 0.000 3
Cs2TaCl6 (mp-569885) 0.0153 0.000 3
Na2H6Ir (mp-1022729) 0.0187 0.157 3
Mn(NCl3)2 (mp-1079655) 0.0072 0.897 3
Cs4TlSbCl12 (mp-650007) 0.6490 0.000 4
Cs4BiSbCl12 (mp-23583) 0.7368 0.000 4
LiMgH6Ir (mp-866640) 0.4537 0.000 4
Rb19O3 (mp-779582) 0.6782 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pt Br
Final Energy/Atom
-3.0213 eV
Corrected Energy
-27.1915 eV
-27.1915 eV = -27.1915 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77381
Submitted by
User remarks:
  • 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)