material

Cs2LiYCl6

ID:

mp-567652

DOI:

10.17188/1273975


Tags: High pressure experimental phase Dicesium lithium yttrium chloride - V-doped

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
3.19 g/cm3

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

Decomposes To
Stable
Band Gap
4.899 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 ↑ ↓

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]
C (mp-48) <0 0 1> <1 1 1> 0.000 195.2
Ag (mp-124) <1 0 0> <1 0 0> 0.000 225.3
Au (mp-81) <1 0 0> <1 0 0> 0.003 225.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.009 195.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.015 112.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.016 225.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.016 112.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.018 159.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.018 195.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.019 195.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.027 195.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.041 159.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.046 112.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.050 112.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.058 225.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.060 159.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.064 159.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.066 195.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.072 159.3
AlN (mp-661) <1 1 1> <1 0 0> 0.073 112.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.074 195.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.078 112.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.089 112.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.090 225.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.101 159.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.109 225.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.121 225.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.163 159.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.167 195.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.188 159.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.190 159.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.193 195.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.205 159.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.223 225.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.671 112.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.730 159.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.750 195.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 16 16 -0 0 0
16 26 16 0 -0 0
16 16 26 0 0 -0
-0 0 0 13 0 0
0 -0 0 0 13 0
0 0 -0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
68.3 -25.4 -25.4 0 0 0
-25.4 68.3 -25.4 0 0 0
-25.4 -25.4 68.3 0 0 0
0 0 0 79.6 0 0
0 0 0 0 79.6 0
0 0 0 0 0 79.6
Shear Modulus GV
10 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InBiO3 (mp-545379) 0.0006 0.495 3
CaSnO3 (mp-546910) 0.0012 1.435 3
KCrF3 (mp-601328) 0.0007 0.081 3
LaFeO3 (mp-556561) 0.0007 0.102 3
SrMoO3 (mp-1068267) 0.0007 0.071 3
La2ReNiO6 (mp-1078601) 0.0024 0.310 4
Ba2ScSbO6 (mp-20709) 0.0024 2.196 4
Ba2YbSbO6 (mp-14223) 0.0024 1.748 4
Ba2YSbO6 (mp-14226) 0.0024 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0024 2.746 4
Ca3Sb2 (mp-1013546) 0.0024 0.379 2
Ba3Sb2 (mp-1013582) 0.0024 0.415 2
Ca3Bi2 (mp-1013735) 0.0024 0.366 2
Sr3Sb2 (mp-1013583) 0.0024 0.379 2
Ni4N (mp-20839) 0.0024 2.017 2
BaLaMgBiO6 (mp-41414) 0.0486 0.095 5
BaLaMgNbO6 (mp-39288) 0.0710 0.090 5
SrLaNbZnO6 (mp-41918) 0.0663 0.126 5
SrLaMnCoO6 (mp-40761) 0.0401 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0474 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7376 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 Y_sv Cl
Final Energy/Atom
-4.2458 eV
Corrected Energy
-42.4580 eV
-42.4580 eV = -42.4580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 65731
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium lithium yttrium chloride - V-doped

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)