material

Rb2PdBr6

ID:

mp-28084

DOI:

10.17188/1202204

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: Dirubidium hexabromopalladate(IV) High pressure experimental phase

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
-0.988 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
0.619 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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.5341 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.7487 0.033 4
K2TiCl6 (mp-27839) 0.0076 0.000 3
Rb2PtI6 (mp-28110) 0.0020 0.000 3
K2PdCl6 (mp-23067) 0.0034 0.000 3
K2PtCl6 (mp-23513) 0.0001 0.000 3
K2ReCl6 (mp-22947) 0.0122 0.000 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 Rb_sv Pd
Final Energy/Atom
-2.8653 eV
Corrected Energy
-25.7873 eV
-25.7873 eV = -25.7873 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)
  • High pressure experimental phase

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)