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Cs5Rb3Au2

Alexandria ALEX

Alex-ID: agm005592084 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs5Rb3Au2
Alex-ID
agm005592084
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
1,567.86
ų
Cell a
14.6683
Å
Cell b
13.6485
Å
Cell c
13.6485
Å
α angle
44.84
°
β angle
57.50
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb3Au2
Cs
10.00 · 50.0%
Rb
6.00 · 30.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-30.0592
eV
Raw total energy
-30.0592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
17.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_279_spg72

Decomposition

Cs3RbAu Cs2Au Rb

Computed at

2023-06-25 09:04:37.994609

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: agm005592084).

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 agm005592084
data_agm005592084
_cell_length_a     14.66834
_cell_length_b     13.64848
_cell_length_c     13.64847
_cell_angle_alpha  44.84422
_cell_angle_beta   57.49589
_cell_angle_gamma  57.49589
_cell_volume       1567.85521
_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
  Cs1 Cs 0.25000 0.50000 0.50000 1.00000
  Cs2 Cs 0.75000 0.50000 0.50000 1.00000
  Cs3 Cs 0.49889 0.75111 0.75111 1.00000
  Cs4 Cs 0.00111 0.24889 0.24889 1.00000
  Cs5 Cs 0.50111 0.24889 0.24889 1.00000
  Cs6 Cs 0.99889 0.75111 0.75111 1.00000
  Cs7 Cs 0.12999 0.62811 0.11191 1.00000
  Cs8 Cs 0.87001 0.37189 0.88809 1.00000
  Cs9 Cs 0.62999 0.11191 0.62811 1.00000
  Cs10 Cs 0.37001 0.88809 0.37189 1.00000
  Rb1 Rb 0.25000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.00000 0.00000 1.00000
  Rb3 Rb 0.36663 0.37537 0.89136 1.00000
  Rb4 Rb 0.63337 0.62463 0.10864 1.00000
  Rb5 Rb 0.86663 0.89136 0.37537 1.00000
  Rb6 Rb 0.13337 0.10864 0.62463 1.00000
  Au1 Au 0.25527 0.74449 0.74497 1.00000
  Au2 Au 0.74473 0.25551 0.25503 1.00000
  Au3 Au 0.75527 0.74497 0.74449 1.00000
  Au4 Au 0.24473 0.25503 0.25551 1.00000
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