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Rb2CeCuCl6

Alexandria ALEX

Alex-ID: agm005506960 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2CeCuCl6
Alex-ID
agm005506960
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
296.57
ų
Cell a
7.4854
Å
Cell b
7.4854
Å
Cell c
7.4854
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CeCuCl6
Rb
2.00 · 20.0%
Ce
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-2.0800
eV/atom
Corrected total energy
-40.3524
eV
Raw total energy
-40.3524
eV

Electronic Structure

Indirect band gap
0.2761
eV
Direct band gap
0.2791
eV
DOS at Fermi level
2.8847
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Rb2CeCl6 Cu

Computed at

2023-03-20 22:31:36.721026

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: agm005506960).

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 agm005506960
data_agm005506960
_cell_length_a     7.48537
_cell_length_b     7.48537
_cell_length_c     7.48537
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       296.56871
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24077 0.75923 0.24077 1.00000
  Cl2 Cl 0.75923 0.24077 0.24077 1.00000
  Cl3 Cl 0.75923 0.24077 0.75923 1.00000
  Cl4 Cl 0.24077 0.24077 0.75923 1.00000
  Cl5 Cl 0.75923 0.75923 0.24077 1.00000
  Cl6 Cl 0.24077 0.75923 0.75923 1.00000
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