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Rb(CuCl3)2

Alexandria ALEX

Alex-ID: agm097996471 · Space group: P1 (#1)

Basic Information

Formula
Rb(CuCl3)2
Alex-ID
agm097996471
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.06
ų
Cell a
5.1855
Å
Cell b
7.2965
Å
Cell c
8.6153
Å
α angle
86.75
°
β angle
73.33
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CuCl3)2
Rb
1.00 · 11.1%
Cu
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-1.0862
eV/atom
Corrected total energy
-26.5867
eV
Raw total energy
-26.5867
eV

Electronic Structure

Indirect band gap
0.4116
eV
Direct band gap
0.4842
eV
DOS at Fermi level
0.2087
Total magnetisation
0.9760
μB

Additional Information

Prototype ID

AB2C6_697_spg12

Decomposition

RbCl3 RbCuCl3 CuCl2

Computed at

2025-04-06 22:17:07

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: agm097996471).

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 agm097996471
data_agm097996471
_cell_length_a     5.18548
_cell_length_b     7.29649
_cell_length_c     8.61528
_cell_angle_alpha  86.74777
_cell_angle_beta   73.33188
_cell_angle_gamma  92.75240
_cell_volume       311.06192
_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 0.97734 0.58620 0.30754 1.00000
  Cu1 Cu 0.81812 0.79362 0.84649 1.00000
  Cu2 Cu 0.05833 0.11605 0.64505 1.00000
  Cl1 Cl 0.59773 0.61891 0.05654 1.00000
  Cl2 Cl 0.35236 0.31565 0.48585 1.00000
  Cl3 Cl 0.10483 0.03344 0.15188 1.00000
  Cl4 Cl 0.14921 0.81108 0.61790 1.00000
  Cl5 Cl 0.76239 0.14156 0.30069 1.00000
  Cl6 Cl 0.67968 0.08349 0.83805 1.00000
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