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Rb2Ce(BrCl2)2

Alexandria ALEX

Alex-ID: agm026473203 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ce(BrCl2)2
Alex-ID
agm026473203
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.78
ų
Cell a
6.2113
Å
Cell b
7.5105
Å
Cell c
7.7191
Å
α angle
119.26
°
β angle
92.46
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(BrCl2)2
Rb
2.00 · 22.2%
Ce
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.1682
eV/atom
Corrected total energy
-35.7438
eV
Raw total energy
-35.7438
eV

Electronic Structure

Indirect band gap
1.4187
eV
Direct band gap
1.4226
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2CeBr6 Rb2CeCl6

Computed at

2024-12-05 01:27:18

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: agm026473203).

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 agm026473203
data_agm026473203
_cell_length_a     6.21134
_cell_length_b     7.51048
_cell_length_c     7.71914
_cell_angle_alpha  119.25999
_cell_angle_beta   92.45783
_cell_angle_gamma  89.95243
_cell_volume       313.78180
_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 0.76192 0.34469 0.69241 1.00000
  Rb2 Rb 0.23808 0.65531 0.30759 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.72052 0.81870 0.64535 1.00000
  Br2 Br 0.27948 0.18130 0.35465 1.00000
  Cl1 Cl 0.74773 0.82712 0.15737 1.00000
  Cl2 Cl 0.25318 0.66921 0.85049 1.00000
  Cl3 Cl 0.25227 0.17288 0.84263 1.00000
  Cl4 Cl 0.74682 0.33079 0.14951 1.00000
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