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CsRb4Cl2

Alexandria ALEX

Alex-ID: agm096041544 · Space group: P1 (#1)

Basic Information

Formula
CsRb4Cl2
Alex-ID
agm096041544
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
463.15
ų
Cell a
4.8251
Å
Cell b
8.3591
Å
Cell c
12.7122
Å
α angle
67.29
°
β angle
79.86
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb4Cl2
Cs
1.00 · 14.3%
Rb
4.00 · 57.1%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-1.2120
eV/atom
Corrected total energy
-15.7183
eV
Raw total energy
-15.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_989_spg12

Decomposition

RbCl Rb CsCl

Computed at

2025-04-10 16:31:00

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: agm096041544).

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 agm096041544
data_agm096041544
_cell_length_a     4.82507
_cell_length_b     8.35910
_cell_length_c     12.71220
_cell_angle_alpha  67.28703
_cell_angle_beta   79.85788
_cell_angle_gamma  91.40490
_cell_volume       463.15009
_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 0.45287 0.78003 0.99110 1.00000
  Rb1 Rb 0.09205 0.40079 0.74587 1.00000
  Rb2 Rb 0.36703 0.11510 0.20854 1.00000
  Rb3 Rb 0.69700 0.95373 0.56841 1.00000
  Rb4 Rb 0.76656 0.57440 0.37926 1.00000
  Cl1 Cl 0.89329 0.91323 0.13275 1.00000
  Cl2 Cl 0.23121 0.76272 0.47408 1.00000
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