material

Rb2PdI6

ID:

mp-628606

DOI:

10.17188/1278916


Tags: Dirubidium hexaiodopalladate(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
-0.752 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.021 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
4.60 g/cm3

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

Decomposes To
Rb2PdI6
Band Gap
0.098 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 92478 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.

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 131.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.002 262.2
Al (mp-134) <1 0 0> <1 0 0> 0.003 131.1
Al (mp-134) <1 1 0> <1 1 0> 0.003 185.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 131.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 185.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.005 131.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.005 185.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 185.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.009 185.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 131.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 131.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 185.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.010 185.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.016 185.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.017 131.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.018 185.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.020 185.4
Ge (mp-32) <1 0 0> <1 0 0> 0.022 131.1
Ge (mp-32) <1 1 0> <1 1 0> 0.023 185.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.024 185.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.027 185.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.031 185.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.031 185.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.042 131.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.045 185.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.045 185.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.055 131.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.061 131.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.065 131.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.070 262.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.114 131.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.118 262.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.150 131.1
Mg (mp-153) <1 1 0> <1 0 0> 0.163 262.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 7 7 0 0 0
7 12 7 0 0 0
7 7 12 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)
140.9 -51.3 -51.3 0 0 0
-51.3 140.9 -51.3 0 0 0
-51.3 -51.3 140.9 0 0 0
0 0 0 195.5 0 0
0 0 0 0 195.5 0
0 0 0 0 0 195.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2ZrCl6 (mp-27831) 0.0071 0.000 3
K2OsBr6 (mp-27835) 0.0000 0.000 3
Cs2HfI6 (mp-29398) 0.0089 0.000 3
K2WCl6 (mp-568914) 0.0089 0.000 3
Tl2MoCl6 (mp-29562) 0.0034 0.000 3
Cs4TlSbCl12 (mp-650007) 0.7417 0.000 4
LiMgH6Ir (mp-866640) 0.2738 0.000 4
Rb19O3 (mp-779582) 0.6157 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 I
Final Energy/Atom
-2.5619 eV
Corrected Energy
-23.0570 eV
-23.0570 eV = -23.0570 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92478
Submitted by
User remarks:
  • Dirubidium hexaiodopalladate(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)