material

Rb2TiCl6

ID:

mp-27827

DOI:

10.17188/1201999


Tags: Dirubidium hexachlorotitanate

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
-2.199 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
2.66 g/cm3

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

Decomposes To
Stable
Band Gap
2.183 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

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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 181.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 181.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 181.9
Cu (mp-30) <1 0 0> <1 0 0> 0.002 105.0
Cu (mp-30) <1 1 0> <1 1 0> 0.002 148.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.002 181.9
Ni (mp-23) <1 0 0> <1 0 0> 0.002 210.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 105.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 210.0
Au (mp-81) <1 1 0> <1 1 0> 0.004 148.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 210.0
Al (mp-134) <1 0 0> <1 0 0> 0.011 210.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.011 105.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.012 148.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.012 181.9
Ag (mp-124) <1 1 0> <1 1 0> 0.015 148.5
InP (mp-20351) <1 1 0> <1 1 0> 0.023 148.5
InP (mp-20351) <1 1 1> <1 1 1> 0.023 181.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.034 181.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.081 210.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.081 210.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.092 148.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.106 148.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.108 181.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 8 8 0 0 0
8 17 8 0 0 0
8 8 17 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)
89.9 -29.9 -29.9 0 0 0
-29.9 89.9 -29.9 0 0 0
-29.9 -29.9 89.9 0 0 0
0 0 0 157.7 0 0
0 0 0 0 157.7 0
0 0 0 0 0 157.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.07 0.00 0.00
0.00 3.07 -0.00
0.00 -0.00 3.07
Dielectric Tensor εij (total)
8.62 0.00 0.00
0.00 8.62 -0.00
0.00 -0.00 8.62
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.07
Polycrystalline dielectric constant εpoly
(total)
8.62
Refractive Index n
1.75
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2ZrCl6 (mp-638729) 0.0064 0.000 3
Rb2PtCl6 (mp-23350) 0.0044 0.000 3
K2MnCl6 (mp-27304) 0.0109 0.000 3
Eu2H6Ru (mp-634945) 0.0105 0.815 3
Rb2PdCl6 (mp-28145) 0.0106 0.000 3
Cs4TlSbCl12 (mp-650007) 0.6722 0.000 4
LiMgH6Ir (mp-866640) 0.3980 0.000 4
Rb19O3 (mp-779582) 0.6533 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 Ti_pv Cl
Final Energy/Atom
-4.1303 eV
Corrected Energy
-40.8570 eV
Uncorrected energy = -37.1730 eV Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV Corrected energy = -40.8570 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26689
Submitted by
User remarks:
  • Dirubidium hexachlorotitanate

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)