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RbCdCl3

Alexandria ALEX

Alex-ID: agm079890922 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
RbCdCl3
Alex-ID
agm079890922
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
577.05
ų
Cell a
9.0855
Å
Cell b
9.0855
Å
Cell c
10.3598
Å
α angle
55.26
°
β angle
124.74
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdCl3
Rb
4.00 · 20.0%
Cd
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.8016
eV/atom
Corrected total energy
-58.6430
eV
Raw total energy
-58.6430
eV

Electronic Structure

Indirect band gap
2.1515
eV
Direct band gap
2.1601
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6158_spg11

Decomposition

RbCdCl3

Computed at

2025-02-04 11:38:30

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: agm079890922).

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 agm079890922
data_agm079890922
_cell_length_a     9.08551
_cell_length_b     9.08551
_cell_length_c     10.35983
_cell_angle_alpha  55.25880
_cell_angle_beta   124.74120
_cell_angle_gamma  107.42876
_cell_volume       577.04665
_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 0.99726 0.00274 0.05011 1.00000
  Rb2 Rb 0.99868 0.00132 0.55192 1.00000
  Rb3 Rb 0.49750 0.50250 0.04775 1.00000
  Rb4 Rb 0.49721 0.50279 0.54963 1.00000
  Cd1 Cd 0.99794 0.50212 0.05048 1.00000
  Cd2 Cd 0.49771 0.00258 0.54996 1.00000
  Cd3 Cd 0.99742 0.50229 0.54996 1.00000
  Cd4 Cd 0.49788 0.00206 0.05048 1.00000
  Cl1 Cl 0.74744 0.75204 0.74952 1.00000
  Cl2 Cl 0.24717 0.75283 0.54965 1.00000
  Cl3 Cl 0.94651 0.55412 0.24873 1.00000
  Cl4 Cl 0.74784 0.25216 0.05041 1.00000
  Cl5 Cl 0.04846 0.45123 0.85118 1.00000
  Cl6 Cl 0.54877 0.95154 0.85118 1.00000
  Cl7 Cl 0.74783 0.25217 0.54998 1.00000
  Cl8 Cl 0.74776 0.75250 0.35168 1.00000
  Cl9 Cl 0.24750 0.25224 0.35168 1.00000
  Cl10 Cl 0.24796 0.25256 0.74952 1.00000
  Cl11 Cl 0.24772 0.75228 0.04983 1.00000
  Cl12 Cl 0.44588 0.05349 0.24873 1.00000
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