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Cs2RbCl3

Alexandria ALEX

Alex-ID: agm071295950 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs2RbCl3
Alex-ID
agm071295950
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
4,143.31
ų
Cell a
16.0614
Å
Cell b
16.0614
Å
Cell c
16.0614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbCl3
Cs
8.00 · 33.3%
Rb
4.00 · 16.7%
Cl
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2707
eV/atom
Formation energy
-1.9835
eV/atom
Corrected total energy
-73.3711
eV
Raw total energy
-73.3711
eV

Electronic Structure

Indirect band gap
4.0155
eV
Direct band gap
4.0155
eV
DOS at Fermi level
0.0000
Total magnetisation
1.2847
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

RbCl CsCl

Computed at

2024-08-15 10:46:54.090221

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: agm071295950).

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 agm071295950
data_agm071295950
_cell_length_a     16.06137
_cell_length_b     16.06137
_cell_length_c     16.06137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       4143.31433
_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 0.05122 0.05122 0.05122 1.00000
  Cs2 Cs 0.44878 0.94878 0.55122 1.00000
  Cs3 Cs 0.94878 0.55122 0.44878 1.00000
  Cs4 Cs 0.55122 0.44878 0.94878 1.00000
  Cs5 Cs 0.30122 0.80122 0.69878 1.00000
  Cs6 Cs 0.19878 0.19878 0.19878 1.00000
  Cs7 Cs 0.80122 0.69878 0.30122 1.00000
  Cs8 Cs 0.69878 0.30122 0.80122 1.00000
  Rb1 Rb 0.62500 0.62500 0.62500 1.00000
  Rb2 Rb 0.87500 0.37500 0.12500 1.00000
  Rb3 Rb 0.37500 0.12500 0.87500 1.00000
  Rb4 Rb 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.12500 0.01261 0.23739 1.00000
  Cl2 Cl 0.37500 0.98739 0.73739 1.00000
  Cl3 Cl 0.87500 0.51261 0.26261 1.00000
  Cl4 Cl 0.62500 0.48739 0.76261 1.00000
  Cl5 Cl 0.23739 0.12500 0.01261 1.00000
  Cl6 Cl 0.73739 0.37500 0.98739 1.00000
  Cl7 Cl 0.26261 0.87500 0.51261 1.00000
  Cl8 Cl 0.76261 0.62500 0.48739 1.00000
  Cl9 Cl 0.01261 0.23739 0.12500 1.00000
  Cl10 Cl 0.98739 0.73739 0.37500 1.00000
  Cl11 Cl 0.51261 0.26261 0.87500 1.00000
  Cl12 Cl 0.48739 0.76261 0.62500 1.00000
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