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CsRb5Cl6

Alexandria ALEX

Alex-ID: agm006126191 · Space group: C2/m (#12)

Basic Information

Formula
CsRb5Cl6
Alex-ID
agm006126191
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.24
ų
Cell a
8.2801
Å
Cell b
8.2803
Å
Cell c
8.2778
Å
α angle
59.99
°
β angle
80.38
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb5Cl6
Cs
1.00 · 8.3%
Rb
5.00 · 41.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-2.2403
eV/atom
Corrected total energy
-40.1016
eV
Raw total energy
-40.1016
eV

Electronic Structure

Indirect band gap
4.8105
eV
Direct band gap
4.8105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3035
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

RbCl CsCl

Computed at

2023-08-24 11:18:38.520769

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: agm006126191).

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 agm006126191
data_agm006126191
_cell_length_a     8.28012
_cell_length_b     8.28033
_cell_length_c     8.27780
_cell_angle_alpha  59.98992
_cell_angle_beta   80.38484
_cell_angle_gamma  70.49084
_cell_volume       463.24205
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.16572 0.66857 1.00000
  Rb2 Rb 1.00000 0.33322 0.33356 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.66678 0.66644 1.00000
  Rb5 Rb 0.50000 0.83428 0.33143 1.00000
  Cl1 Cl 0.74569 0.08458 0.34147 1.00000
  Cl2 Cl 0.25431 0.57395 0.34147 1.00000
  Cl3 Cl 0.25512 0.25667 1.00000 1.00000
  Cl4 Cl 0.74488 0.74333 0.00000 1.00000
  Cl5 Cl 0.74569 0.42605 0.65853 1.00000
  Cl6 Cl 0.25431 0.91542 0.65853 1.00000
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