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RbIn2CuCl8

Alexandria ALEX

Alex-ID: agm004875800 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
RbIn2CuCl8
Alex-ID
agm004875800
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
359.73
ų
Cell a
6.5875
Å
Cell b
6.5875
Å
Cell c
10.2999
Å
α angle
71.35
°
β angle
71.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn2CuCl8
Rb
1.00 · 8.3%
In
2.00 · 16.7%
Cu
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-1.4748
eV/atom
Corrected total energy
-38.3955
eV
Raw total energy
-38.3955
eV

Electronic Structure

Indirect band gap
0.8973
eV
Direct band gap
0.9014
eV
DOS at Fermi level
-0.1987
Total magnetisation
0.1205
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

InCl3 RbInCl4 Cu3Cl4 Cu

Computed at

2022-12-19 22:28:42.921693

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: agm004875800).

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 agm004875800
data_agm004875800
_cell_length_a     6.58750
_cell_length_b     6.58750
_cell_length_c     10.29988
_cell_angle_alpha  71.35006
_cell_angle_beta   71.35006
_cell_angle_gamma  60.00000
_cell_volume       359.72682
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.25936 0.25936 0.22191 1.00000
  In2 In 0.74064 0.74064 0.77809 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17543 0.17543 0.47372 1.00000
  Cl2 Cl 0.64000 0.26938 0.15597 1.00000
  Cl3 Cl 0.82457 0.82457 0.52628 1.00000
  Cl4 Cl 0.93465 0.64000 0.15597 1.00000
  Cl5 Cl 0.06535 0.36000 0.84403 1.00000
  Cl6 Cl 0.26938 0.93465 0.15597 1.00000
  Cl7 Cl 0.73062 0.06535 0.84403 1.00000
  Cl8 Cl 0.36000 0.73062 0.84403 1.00000
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