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RbLiZnCl4

Alexandria ALEX

Alex-ID: agm062090845 · Space group: I-4 (#82)

Basic Information

Formula
RbLiZnCl4
Alex-ID
agm062090845
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
230.98
ų
Cell a
6.7999
Å
Cell b
6.8141
Å
Cell c
6.8276
Å
α angle
94.07
°
β angle
117.70
°
γ angle
117.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiZnCl4
Rb
1.00 · 14.3%
Li
1.00 · 14.3%
Zn
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.9265
eV/atom
Corrected total energy
-22.6606
eV
Raw total energy
-22.6606
eV

Electronic Structure

Indirect band gap
4.6975
eV
Direct band gap
4.6975
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

RbZnCl3 LiCl

Computed at

2025-06-24 17:34:53

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062090845).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm062090845
data_agm062090845
_cell_length_a     6.79993
_cell_length_b     6.81411
_cell_length_c     6.82758
_cell_angle_alpha  94.07496
_cell_angle_beta   117.69867
_cell_angle_gamma  117.63567
_cell_volume       230.98432
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00060 0.00054 0.00236 1.00000
  Li1 Li 0.99975 0.50036 0.49966 1.00000
  Zn1 Zn 0.49979 0.24986 0.74967 1.00000
  Cl1 Cl 0.10765 0.88531 0.48775 1.00000
  Cl2 Cl 0.60272 0.22441 0.11432 1.00000
  Cl3 Cl 0.89049 0.37590 0.77438 1.00000
  Cl4 Cl 0.39900 0.51362 0.62185 1.00000
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