material

Rb2PdCl6

ID:

mp-28145

DOI:

10.17188/1202264


Tags: Rubidium hexachloropalladate(IV)

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
-1.563 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
3.08 g/cm3

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

Decomposes To
Stable
Band Gap
1.287 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 ↑ ↓

  • 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]
Ag (mp-124) <1 1 0> <1 1 0> 0.000 146.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 179.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 207.3
Au (mp-81) <1 1 0> <1 1 0> 0.006 146.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.008 103.7
Ni (mp-23) <1 0 0> <1 0 0> 0.010 207.3
Cu (mp-30) <1 0 0> <1 0 0> 0.010 103.7
Cu (mp-30) <1 1 0> <1 1 0> 0.011 146.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.016 179.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.022 179.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.022 207.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.064 103.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.066 146.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.067 179.5
InP (mp-20351) <1 1 0> <1 1 0> 0.090 146.6
InP (mp-20351) <1 1 1> <1 1 1> 0.091 179.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.102 146.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 8 8 0 -0 0
8 18 8 0 0 0
8 8 18 0 0 0
0 0 0 7 0 0
-0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
78.5 -24.7 -24.7 0 0 0
-24.7 78.5 -24.7 0 0 0
-24.7 -24.7 78.5 0 0 0
0 0 0 151.3 0 0
0 0 0 0 151.3 0
0 0 0 0 0 151.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.41 0.00 -0.00
0.00 3.41 -0.00
-0.00 -0.00 3.41
Dielectric Tensor εij (total)
7.12 -0.00 -0.00
-0.00 7.12 -0.00
-0.00 -0.00 7.12
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.41
Polycrystalline dielectric constant εpoly
(total)
7.12
Refractive Index n
1.85
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cl Rb_sv Pd
Final Energy/Atom
-3.1883 eV
Corrected Energy
-28.6945 eV
-28.6945 eV = -28.6945 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33710

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)