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RbCe(CuCl4)2

Alexandria ALEX

Alex-ID: agm004875804 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
RbCe(CuCl4)2
Alex-ID
agm004875804
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
409.71
ų
Cell a
7.2059
Å
Cell b
7.2059
Å
Cell c
9.1110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe(CuCl4)2
Rb
1.00 · 8.3%
Ce
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.6769
eV/atom
Corrected total energy
-45.3748
eV
Raw total energy
-45.3748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.3359
Total magnetisation
1.1552
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

RbCeCuCl6 Rb2CeCl6 CeCu5Cl12

Computed at

2022-12-19 21:43:36.792557

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: agm004875804).

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 agm004875804
data_agm004875804
_cell_length_a     7.20589
_cell_length_b     7.20589
_cell_length_c     9.11101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       409.70663
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.70489 1.00000
  Cu2 Cu 0.66667 0.33333 0.29511 1.00000
  Cl1 Cl 0.16649 0.33298 0.82007 1.00000
  Cl2 Cl 0.16649 0.83351 0.82007 1.00000
  Cl3 Cl 0.66702 0.83351 0.82007 1.00000
  Cl4 Cl 0.33298 0.16649 0.17993 1.00000
  Cl5 Cl 0.66667 0.33333 0.53137 1.00000
  Cl6 Cl 0.33333 0.66667 0.46863 1.00000
  Cl7 Cl 0.83351 0.66702 0.17993 1.00000
  Cl8 Cl 0.83351 0.16649 0.17993 1.00000
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