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Rb5Ce2Cl12

Alexandria ALEX

Alex-ID: agm005657845 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Ce2Cl12
Alex-ID
agm005657845
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
650.76
ų
Cell a
8.1673
Å
Cell b
9.4901
Å
Cell c
9.4901
Å
α angle
64.77
°
β angle
79.85
°
γ angle
79.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ce2Cl12
Rb
5.00 · 26.3%
Ce
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.3969
eV/atom
Corrected total energy
-77.2935
eV
Raw total energy
-77.2935
eV

Electronic Structure

Indirect band gap
0.0088
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.0088
Total magnetisation
1.0209
μB

Additional Information

Prototype ID

A2B5C12_282_spg12

Decomposition

Rb2CeCl6 Rb3CeCl6

Computed at

2023-06-23 05:03:59.343365

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: agm005657845).

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 agm005657845
data_agm005657845
_cell_length_a     8.16725
_cell_length_b     9.49014
_cell_length_c     9.49014
_cell_angle_alpha  64.77204
_cell_angle_beta   79.85120
_cell_angle_gamma  79.85120
_cell_volume       650.75948
_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 0.01159 0.24724 0.24724 1.00000
  Rb2 Rb 0.51158 0.36619 0.36619 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.48842 0.63381 0.63381 1.00000
  Rb5 Rb 0.98841 0.75276 0.75276 1.00000
  Ce1 Ce 1.00000 0.75209 0.24791 1.00000
  Ce2 Ce 0.00000 0.24791 0.75209 1.00000
  Cl1 Cl 0.84425 0.07681 0.07681 1.00000
  Cl2 Cl 0.21741 0.14990 0.54890 1.00000
  Cl3 Cl 0.21741 0.54890 0.14990 1.00000
  Cl4 Cl 0.77386 0.10005 0.69622 1.00000
  Cl5 Cl 0.77386 0.69622 0.10005 1.00000
  Cl6 Cl 0.83314 0.46326 0.46326 1.00000
  Cl7 Cl 0.16686 0.53674 0.53674 1.00000
  Cl8 Cl 0.22614 0.89995 0.30378 1.00000
  Cl9 Cl 0.22614 0.30378 0.89995 1.00000
  Cl10 Cl 0.78259 0.85010 0.45110 1.00000
  Cl11 Cl 0.78259 0.45110 0.85010 1.00000
  Cl12 Cl 0.15575 0.92319 0.92319 1.00000
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