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Rb(CdAu)6

Alexandria ALEX

Alex-ID: agm003695656 · Space group: Immm (#71)

Basic Information

Formula
Rb(CdAu)6
Alex-ID
agm003695656
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.64
ų
Cell a
5.6895
Å
Cell b
7.6123
Å
Cell c
7.6123
Å
α angle
81.52
°
β angle
68.06
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CdAu)6
Rb
1.00 · 7.7%
Cd
6.00 · 46.2%
Au
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.1609
eV/atom
Corrected total energy
-28.2651
eV
Raw total energy
-28.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

RbCd2Au3 Cd3Au2 CdAu

Computed at

2022-04-13 10:32:53.421390

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: agm003695656).

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 agm003695656
data_agm003695656
_cell_length_a     5.68951
_cell_length_b     7.61231
_cell_length_c     7.61231
_cell_angle_alpha  81.51710
_cell_angle_beta   68.05570
_cell_angle_gamma  68.05570
_cell_volume       283.63637
_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 0.35206 0.64794 0.64794 1.00000
  Cd2 Cd 0.64794 0.35206 0.35206 1.00000
  Cd3 Cd 0.00000 0.35008 0.64992 1.00000
  Cd4 Cd 0.00000 0.64992 0.35008 1.00000
  Cd5 Cd 0.29913 0.20087 0.20087 1.00000
  Cd6 Cd 0.70087 0.79913 0.79913 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.50000 0.77382 0.22618 1.00000
  Au6 Au 0.50000 0.22618 0.77382 1.00000
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