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RbCu(SbCl4)2

Alexandria ALEX

Alex-ID: agm004912759 · Space group: P-1 (#2)

Basic Information

Formula
RbCu(SbCl4)2
Alex-ID
agm004912759
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.26
ų
Cell a
7.7780
Å
Cell b
7.3536
Å
Cell c
9.1835
Å
α angle
121.26
°
β angle
112.53
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu(SbCl4)2
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
Sb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.3769
eV/atom
Corrected total energy
-39.9254
eV
Raw total energy
-39.9254
eV

Electronic Structure

Indirect band gap
1.9230
eV
Direct band gap
1.9498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2277
μB

Additional Information

Prototype ID

ABC2D8_471_spg2

Decomposition

Cu3Cl4 Rb3Sb2Cl9 Cu SbCl3

Computed at

2022-12-20 05:15:38.399492

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: agm004912759).

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 agm004912759
data_agm004912759
_cell_length_a     7.77796
_cell_length_b     7.35356
_cell_length_c     9.18345
_cell_angle_alpha  121.26300
_cell_angle_beta   112.53229
_cell_angle_gamma  71.68479
_cell_volume       410.25864
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.46062 0.54878 0.76742 1.00000
  Sb2 Sb 0.53938 0.45122 0.23258 1.00000
  Cl1 Cl 0.34659 0.80470 0.31585 1.00000
  Cl2 Cl 0.73722 0.57177 0.15902 1.00000
  Cl3 Cl 0.79242 0.02634 0.10898 1.00000
  Cl4 Cl 0.65341 0.19530 0.68415 1.00000
  Cl5 Cl 0.26278 0.42823 0.84098 1.00000
  Cl6 Cl 0.20758 0.97366 0.89102 1.00000
  Cl7 Cl 0.74210 0.54142 0.53072 1.00000
  Cl8 Cl 0.25790 0.45858 0.46928 1.00000
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