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Rb3Cd2Au

Alexandria ALEX

Alex-ID: agm005674720 · Space group: C2/c (#15)

Basic Information

Formula
Rb3Cd2Au
Alex-ID
agm005674720
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
551.08
ų
Cell a
8.0410
Å
Cell b
8.0410
Å
Cell c
8.8206
Å
α angle
79.45
°
β angle
79.45
°
γ angle
86.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Cd2Au
Rb
6.00 · 50.0%
Cd
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-17.4797
eV
Raw total energy
-17.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
5.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_241_spg15

Decomposition

Rb2Cd3 Rb2CdAu Rb

Computed at

2023-08-24 12:17:40.532105

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: agm005674720).

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 agm005674720
data_agm005674720
_cell_length_a     8.04102
_cell_length_b     8.04102
_cell_length_c     8.82064
_cell_angle_alpha  79.45036
_cell_angle_beta   79.45035
_cell_angle_gamma  86.87506
_cell_volume       551.07643
_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 0.38905 0.61095 0.25000 1.00000
  Rb2 Rb 0.61095 0.38905 0.75000 1.00000
  Rb3 Rb 0.10003 0.25009 0.01432 1.00000
  Rb4 Rb 0.74991 0.89997 0.48568 1.00000
  Rb5 Rb 0.89997 0.74991 0.98568 1.00000
  Rb6 Rb 0.25009 0.10003 0.51432 1.00000
  Cd1 Cd 0.92906 0.45856 0.37187 1.00000
  Cd2 Cd 0.54144 0.07094 0.12813 1.00000
  Cd3 Cd 0.45856 0.92906 0.87187 1.00000
  Cd4 Cd 0.07094 0.54144 0.62813 1.00000
  Au1 Au 0.70148 0.29852 0.25000 1.00000
  Au2 Au 0.29852 0.70148 0.75000 1.00000
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