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Cs5Rb2Au4

Alexandria ALEX

Alex-ID: agm005654635 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Rb2Au4
Alex-ID
agm005654635
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
679.48
ų
Cell a
5.3839
Å
Cell b
12.7910
Å
Cell c
10.8664
Å
α angle
109.75
°
β angle
104.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb2Au4
Cs
5.00 · 45.5%
Rb
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.2021
eV/atom
Corrected total energy
-21.5498
eV
Raw total energy
-21.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_752_spg12

Decomposition

Cs5Au4 Rb

Computed at

2023-06-22 13:01:56.208800

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: agm005654635).

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 agm005654635
data_agm005654635
_cell_length_a     5.38386
_cell_length_b     12.79103
_cell_length_c     10.86641
_cell_angle_alpha  109.74658
_cell_angle_beta   104.34317
_cell_angle_gamma  90.00001
_cell_volume       679.47812
_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 0.80951 0.20167 0.61902 1.00000
  Cs2 Cs 0.19049 0.79833 0.38098 1.00000
  Cs3 Cs 0.83770 0.62056 0.67540 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.16230 0.37944 0.32460 1.00000
  Rb1 Rb 0.51062 0.65402 0.02123 1.00000
  Rb2 Rb 0.48938 0.34598 0.97877 1.00000
  Au1 Au 0.34634 0.42776 0.69267 1.00000
  Au2 Au 0.98421 0.18348 0.96842 1.00000
  Au3 Au 0.65366 0.57224 0.30733 1.00000
  Au4 Au 0.01579 0.81652 0.03158 1.00000
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