material

Cs2LiLuCl6

ID:

mp-570379

DOI:

10.17188/1275659


Tags: Dicesium lithium lutetium chloride - II 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
-2.484 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
3.78 g/cm3

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

Decomposes To
Stable
Band Gap
5.339 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 221.0
Ni (mp-23) <1 0 0> <1 0 0> 110.5
Ni (mp-23) <1 1 0> <1 1 0> 156.3
Ni (mp-23) <1 1 1> <1 1 1> 191.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 110.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 110.5
InSb (mp-20012) <1 0 0> <1 0 0> 221.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 156.3
CdTe (mp-406) <1 0 0> <1 0 0> 221.0
Cu (mp-30) <1 0 0> <1 0 0> 221.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 191.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 110.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 110.5
PbS (mp-21276) <1 1 0> <1 1 0> 156.3
PbS (mp-21276) <1 1 1> <1 1 1> 191.4
TePb (mp-19717) <1 0 0> <1 0 0> 221.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 110.5
TiO2 (mp-390) <1 0 1> <1 1 0> 156.3
GaTe (mp-542812) <1 0 0> <1 0 0> 221.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 110.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 156.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 191.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 110.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 221.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 110.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 156.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 191.4
SiC (mp-7631) <1 1 0> <1 1 0> 156.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 16 16 0 0 0
16 27 16 0 0 0
16 16 27 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
65.6 -24.4 -24.4 0 0 0
-24.4 65.6 -24.4 0 0 0
-24.4 -24.4 65.6 0 0 0
0 0 0 73.7 0 0
0 0 0 0 73.7 0
0 0 0 0 0 73.7
Shear Modulus GV
10 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsEuCl3 (mp-1068377) 0.0425 0.000 3
LiUO3 (mp-545712) 0.0424 0.209 3
Al(NF2)3 (mp-1079140) 0.0178 1.278 3
KCuF3 (mp-5566) 0.0421 0.006 3
CeAlO3 (mp-1000487) 0.0456 0.015 3
Rb2LiInCl6 (mp-989583) 0.0010 0.000 4
Cs2AgAuCl6 (mp-568448) 0.0055 0.053 4
Ba2MgUO6 (mp-13811) 0.0062 0.000 4
Cs2NaUCl6 (mp-23108) 0.0010 0.019 4
Ba2FeMoO6 (mp-906708) 0.0062 0.000 4
Ca3Sb2 (mp-1013546) 0.0492 0.379 2
Ba3Sb2 (mp-1013582) 0.0492 0.415 2
Ca3Bi2 (mp-1013735) 0.0492 0.366 2
Sr3Sb2 (mp-1013583) 0.0492 0.379 2
Ba3Bi2 (mp-1013736) 0.0492 0.388 2
BaLaMgTaO6 (mp-40251) 0.0287 0.080 5
BaLaMgBiO6 (mp-41414) 0.0010 0.095 5
BaLaMgNbO6 (mp-39288) 0.0391 0.090 5
SrLaNbZnO6 (mp-41918) 0.0178 0.126 5
SrLaMnCoO6 (mp-40761) 0.0091 0.007 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7319 0.036 6
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 Li_sv Lu_3 Cl
Final Energy/Atom
-4.0522 eV
Corrected Energy
-40.5221 eV
-40.5221 eV = -40.5221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59194
Submitted by
User remarks:
  • Dicesium lithium lutetium chloride - II
  • 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)