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RbCdCl3

Alexandria ALEX

Alex-ID: agm002204792 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbCdCl3
Alex-ID
agm002204792
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
306.81
ų
Cell a
6.5991
Å
Cell b
7.3285
Å
Cell c
7.3284
Å
α angle
59.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdCl3
Cl
6.00 · 60.0%
Rb
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.7996
eV/atom
Corrected total energy
-29.3010
eV
Raw total energy
-29.3010
eV

Electronic Structure

Indirect band gap
3.5064
eV
Direct band gap
3.5064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

RbCdCl3

Computed at

2018-07-09 17:37:51

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: agm002204792).

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 agm002204792
data_agm002204792
_cell_length_a     6.59910
_cell_length_b     7.32850
_cell_length_c     7.32839
_cell_angle_alpha  59.96076
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.80839
_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
  Cl1 Cl 0.25000 0.32972 0.83503 1.00000
  Cl2 Cl 0.25000 0.83504 0.32972 1.00000
  Cl3 Cl 0.75000 0.67028 0.16497 1.00000
  Cl4 Cl 0.25000 0.83521 0.83520 1.00000
  Cl5 Cl 0.75000 0.16479 0.16480 1.00000
  Cl6 Cl 0.75000 0.16496 0.67028 1.00000
  Rb1 Rb 0.25000 0.33329 0.33329 1.00000
  Rb2 Rb 0.75000 0.66671 0.66671 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
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