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RbCd(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882291 · Space group: P-3 (#147)

Basic Information

Formula
RbCd(CuCl4)2
Alex-ID
agm004882291
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
333.50
ų
Cell a
6.4718
Å
Cell b
6.4718
Å
Cell c
9.1941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-1.1500
eV/atom
Corrected total energy
-34.0418
eV
Raw total energy
-34.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0015
Total magnetisation
3.1071
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

RbCuCl3 CdCl2 RbCl3 CuCl2

Computed at

2022-12-19 21:29:44.872672

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: agm004882291).

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 agm004882291
data_agm004882291
_cell_length_a     6.47184
_cell_length_b     6.47184
_cell_length_c     9.19410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       333.49940
_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 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.26707 1.00000
  Cu2 Cu 0.33333 0.66667 0.73293 1.00000
  Cl1 Cl 0.33333 0.66667 0.97258 1.00000
  Cl2 Cl 0.32563 0.32579 0.32443 1.00000
  Cl3 Cl 0.67421 0.99984 0.32443 1.00000
  Cl4 Cl 0.66667 0.33333 0.02742 1.00000
  Cl5 Cl 0.32579 0.00016 0.67557 1.00000
  Cl6 Cl 0.67437 0.67421 0.67557 1.00000
  Cl7 Cl 0.99984 0.32563 0.67557 1.00000
  Cl8 Cl 0.00016 0.67437 0.32443 1.00000
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