material

Rb2PdF6
ID:

mp-14088
DOI:

10.17188/1189948

Tags: Dirubidium hexafluoropalladate(IV)

Material Details

Final Magnetic Moment
0.001 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
-2.423 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
3.84 g/cm3

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

Decomposes To
Stable
Band Gap
2.318 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 28675 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%)

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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 109.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 77.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 308.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 308.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 109.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 77.1
Ni (mp-23) <1 0 0> <1 0 0> 0.001 308.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.002 154.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 109.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 77.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.003 133.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 109.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 77.1
C (mp-66) <1 1 0> <1 1 0> 0.004 109.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.008 109.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.008 231.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.008 77.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.009 218.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 308.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.010 109.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 77.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 308.6
Ag (mp-124) <1 1 0> <1 1 0> 0.011 218.2
Ag (mp-124) <1 0 0> <1 0 0> 0.011 154.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.013 231.4
BN (mp-984) <0 0 1> <1 1 0> 0.022 109.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.022 154.3
Au (mp-81) <1 1 0> <1 1 0> 0.025 218.2
Au (mp-81) <1 0 0> <1 0 0> 0.026 154.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.035 154.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.050 133.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.058 154.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.061 154.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.062 109.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.063 77.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.078 308.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.091 231.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.099 218.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.107 308.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.108 231.4
Si (mp-149) <1 0 0> <1 0 0> 0.109 154.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.112 154.3
Ge (mp-32) <1 0 0> <1 0 0> 0.113 308.6
Cu (mp-30) <1 1 1> <1 0 0> 0.122 231.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.134 231.4
InP (mp-20351) <1 0 0> <1 0 0> 0.139 308.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.145 308.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.148 109.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.168 308.6
C (mp-48) <0 0 1> <1 0 0> 0.171 231.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
28 11 11 0 0 0
11 28 11 0 0 0
11 11 28 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
44.3 -12 -12 0 0 0
-12 44.3 -12 0 0 0
-12 -12 44.3 0 0 0
0 0 0 128.8 0 0
0 0 0 0 128.8 0
0 0 0 0 0 128.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.25 0.00 0.00
0.00 2.25 0.00
0.00 0.00 2.25
Dielectric Tensor εij (total)
6.00 0.00 0.00
0.00 6.00 0.00
0.00 0.00 6.00
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.25
Polycrystalline dielectric constant εpoly
(total)
6.00
Refractive Index n
1.50
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2IrCl6 (mp-28651) 0.0187 0.000 3
Cs2PtCl6 (mp-23406) 0.0144 0.000 3
Cs2GeCl6 (mp-27882) 0.0284 0.000 3
Cs2ReCl6 (mp-567942) 0.0127 0.000 3
Eu2FeH6 (mp-1079126) 0.0069 0.000 3
Cs4TlSbCl12 (mp-650007) 0.6103 0.000 4
Cs4BiSbCl12 (mp-23583) 0.6884 0.000 4
LiMgH6Ir (mp-866640) 0.4475 0.000 4
Rb19O3 (mp-779582) 0.6469 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: Rb_sv Pd F
Final Energy/Atom
-4.1627 eV
Corrected Energy
-40.2366 eV
Uncorrected energy = -37.4646 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Corrected energy = -40.2366 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 28675
Submitted by
User remarks:
  • Dirubidium hexafluoropalladate(IV)

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)