material

Rb2PdBr6

ID:

mp-28084

DOI:

10.17188/1202204


Tags: Dirubidium hexabromopalladate(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
NM
Formation Energy / Atom
-0.983 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.764 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 36305 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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 161.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 198.3
Al (mp-134) <1 1 1> <1 1 1> 0.001 198.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 198.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 161.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 198.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 198.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.003 228.9
C (mp-66) <1 0 0> <1 0 0> 0.003 114.5
C (mp-66) <1 1 0> <1 1 0> 0.003 161.9
C (mp-66) <1 1 1> <1 1 1> 0.003 198.3
CdS (mp-672) <0 0 1> <1 1 1> 0.004 198.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.004 114.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 161.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.005 161.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.006 198.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.007 114.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.007 161.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.007 198.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.007 228.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.014 198.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.021 161.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.021 198.3
Au (mp-81) <1 0 0> <1 0 0> 0.021 228.9
AlN (mp-661) <1 1 0> <1 1 0> 0.028 161.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.029 161.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.029 198.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.039 161.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.040 161.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.041 198.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.041 161.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.046 114.5
AlN (mp-661) <1 1 1> <1 0 0> 0.056 114.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.069 228.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.078 114.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.087 114.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.092 161.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.096 161.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.131 228.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 9 9 0 0 0
9 19 9 0 0 0
9 9 19 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)
71 -21.7 -21.7 0 0 0
-21.7 71 -21.7 0 0 0
-21.7 -21.7 71 0 0 0
0 0 0 158.7 0 0
0 0 0 0 158.7 0
0 0 0 0 0 158.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.68 0.00 0.00
0.00 4.68 0.00
0.00 0.00 4.68
Dielectric Tensor εij (total)
8.93 0.00 0.00
0.00 8.93 0.00
0.00 0.00 8.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.68
Polycrystalline dielectric constant εpoly
(total)
8.93
Refractive Index n
2.16
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ni(N3Cl)2 (mp-1084748) 0.0037 2.826 3
Rb2NbCl6 (mp-571513) 0.0031 0.000 3
Pt(NF3)2 (mp-1080536) 0.0041 1.035 3
Ir(NCl3)2 (mp-1078528) 0.0057 1.051 3
Se(NCl3)2 (mp-1080652) 0.0032 1.168 3
Cs4TlSbCl12 (mp-650007) 0.7067 0.000 4
LiMgH6Ir (mp-866640) 0.3311 0.000 4
Rb19O3 (mp-779582) 0.6301 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 Br
Final Energy/Atom
-2.8681 eV
Corrected Energy
-25.8130 eV
-25.8130 eV = -25.8130 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36305
Submitted by
User remarks:
  • Dirubidium hexabromopalladate(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)