material

Cs2ZrCl6

ID:

mp-638729

DOI:

10.17188/1279802


Tags: Dicesium hexachlorozirconate

Material Details

Final Magnetic Moment
0.007 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
-2.382 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
3.00 g/cm3

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

Decomposes To
Stable
Band Gap
3.692 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 26695 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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 164.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 164.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 116.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 164.9
Cu (mp-30) <1 0 0> <1 0 0> 0.009 116.6
Cu (mp-30) <1 1 0> <1 1 0> 0.009 164.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.010 233.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.013 164.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.018 164.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 164.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.022 164.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.024 233.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.026 164.9
AlN (mp-661) <1 1 0> <1 1 0> 0.027 164.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.028 164.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.032 164.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.034 233.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.040 116.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.045 164.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.051 233.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.066 116.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.067 233.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.068 116.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.069 164.9
Mg (mp-153) <1 1 0> <1 0 0> 0.080 116.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.081 164.9
AlN (mp-661) <1 0 0> <1 0 0> 0.086 233.3
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.104 164.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.176 116.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 7 7 0 0 0
7 13 7 0 0 0
7 7 13 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
127.6 -44.5 -44.5 0 0 0
-44.5 127.6 -44.5 0 0 0
-44.5 -44.5 127.6 0 0 0
0 0 0 222.5 0 0
0 0 0 0 222.5 0
0 0 0 0 0 222.5
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
0.23
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.74 -0.00 -0.00
-0.00 2.74 0.00
-0.00 0.00 2.74
Dielectric Tensor εij (total)
11.11 -0.00 -0.00
-0.00 11.11 0.00
-0.00 0.00 11.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.74
Polycrystalline dielectric constant εpoly
(total)
11.11
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2PtCl6 (mp-23350) 0.0032 0.000 3
K2MnCl6 (mp-27304) 0.0048 0.000 3
Rb2TiCl6 (mp-27827) 0.0064 0.000 3
Eu2H6Ru (mp-634945) 0.0044 0.815 3
Rb2PdCl6 (mp-28145) 0.0044 0.000 3
Cs4TlSbCl12 (mp-650007) 0.6748 0.000 4
LiMgH6Ir (mp-866640) 0.3925 0.000 4
Rb19O3 (mp-779582) 0.6515 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: Cs_sv Zr_sv Cl
Final Energy/Atom
-4.3667 eV
Corrected Energy
-39.3004 eV
-39.3004 eV = -39.3004 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26695
Submitted by
User remarks:
  • Dicesium 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)