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Rb6CaCl8

Alexandria ALEX

Alex-ID: agm005998513 · Space group: R-3 (#148)

Basic Information

Formula
Rb6CaCl8
Alex-ID
agm005998513
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
523.24
ų
Cell a
8.5358
Å
Cell b
8.5358
Å
Cell c
8.5358
Å
α angle
69.05
°
β angle
69.05
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6CaCl8
Rb
6.00 · 40.0%
Ca
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.3322
eV/atom
Corrected total energy
-52.8215
eV
Raw total energy
-52.8215
eV

Electronic Structure

Indirect band gap
4.6672
eV
Direct band gap
4.6852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3182
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Rb6CaCl8

Computed at

2023-08-31 02:19:43.807851

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: agm005998513).

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 agm005998513
data_agm005998513
_cell_length_a     8.53578
_cell_length_b     8.53578
_cell_length_c     8.53578
_cell_angle_alpha  69.04770
_cell_angle_beta   69.04770
_cell_angle_gamma  69.04770
_cell_volume       523.23512
_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 0.06134 0.48783 0.69592 1.00000
  Rb2 Rb 0.30408 0.93866 0.51217 1.00000
  Rb3 Rb 0.51217 0.30408 0.93866 1.00000
  Rb4 Rb 0.48783 0.69592 0.06134 1.00000
  Rb5 Rb 0.69592 0.06134 0.48783 1.00000
  Rb6 Rb 0.93866 0.51217 0.30408 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15983 0.68764 0.90718 1.00000
  Cl2 Cl 0.09282 0.84017 0.31236 1.00000
  Cl3 Cl 0.31236 0.09282 0.84017 1.00000
  Cl4 Cl 0.65772 0.65772 0.65772 1.00000
  Cl5 Cl 0.34228 0.34228 0.34228 1.00000
  Cl6 Cl 0.68764 0.90718 0.15983 1.00000
  Cl7 Cl 0.90718 0.15983 0.68764 1.00000
  Cl8 Cl 0.84017 0.31236 0.09282 1.00000
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