material

Rb2ZrCl6

ID:

mp-27831

DOI:

10.17188/1202004


Tags: Dirubidium hexachlorozirconate

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
-2.344 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
2.77 g/cm3

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

Decomposes To
Stable
Band Gap
3.609 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 26694 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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 109.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 154.4
C (mp-66) <1 0 0> <1 0 0> 0.003 218.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 218.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 218.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.006 218.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.006 218.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.008 109.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.009 109.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.010 154.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.010 189.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 109.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.013 154.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 218.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.048 189.1
InP (mp-20351) <1 1 0> <1 1 0> 0.068 154.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.068 109.2
InP (mp-20351) <1 1 1> <1 1 1> 0.069 189.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.084 109.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.089 154.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.090 189.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.177 218.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.179 109.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.189 109.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.189 154.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.193 189.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.243 109.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.257 218.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 7 7 0 0 0
7 14 7 0 0 0
7 7 14 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)
115.2 -39.8 -39.8 0 0 0
-39.8 115.2 -39.8 0 0 0
-39.8 -39.8 115.2 0 0 0
0 0 0 175.9 0 0
0 0 0 0 175.9 0
0 0 0 0 0 175.9
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.81 -0.00 0.00
-0.00 2.81 0.00
0.00 0.00 2.81
Dielectric Tensor εij (total)
10.26 -0.00 0.00
-0.00 10.26 0.00
0.00 0.00 10.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.81
Polycrystalline dielectric constant εpoly
(total)
10.26
Refractive Index n
1.67
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2OsBr6 (mp-27835) 0.0071 0.000 3
Cs2HfI6 (mp-29398) 0.0030 0.000 3
Rb2PdI6 (mp-628606) 0.0071 0.021 3
K2WCl6 (mp-568914) 0.0030 0.000 3
Tl2MoCl6 (mp-29562) 0.0065 0.000 3
Cs4TlSbCl12 (mp-650007) 0.7452 0.000 4
LiMgH6Ir (mp-866640) 0.2693 0.000 4
Rb19O3 (mp-779582) 0.6147 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 Zr_sv Cl
Final Energy/Atom
-4.3472 eV
Corrected Energy
-39.1244 eV
-39.1244 eV = -39.1244 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26694
Submitted by
User remarks:
  • Dirubidium hexachlorozirconate

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)