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Cs3Rb5Au

Alexandria ALEX

Alex-ID: agm005964551 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb5Au
Alex-ID
agm005964551
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,694.68
ų
Cell a
11.1974
Å
Cell b
11.1974
Å
Cell c
15.5657
Å
α angle
112.31
°
β angle
104.17
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb5Au
Cs
6.00 · 33.3%
Rb
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-21.3098
eV
Raw total energy
-21.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
14.3684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_225_spg12

Decomposition

Cs3RbAu Rb

Computed at

2023-08-06 00:47:29.662833

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: agm005964551).

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 agm005964551
data_agm005964551
_cell_length_a     11.19739
_cell_length_b     11.19739
_cell_length_c     15.56571
_cell_angle_alpha  112.31295
_cell_angle_beta   104.16994
_cell_angle_gamma  97.58055
_cell_volume       1694.68495
_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 0.71826 0.54424 0.26251 1.00000
  Cs2 Cs 0.82331 0.84285 0.66616 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.28174 0.45576 0.73749 1.00000
  Cs6 Cs 0.17669 0.15715 0.33384 1.00000
  Rb1 Rb 0.88456 0.43805 0.78167 1.00000
  Rb2 Rb 0.31480 0.31480 1.00000 1.00000
  Rb3 Rb 0.73061 0.24227 0.97289 1.00000
  Rb4 Rb 0.49195 0.14445 0.63640 1.00000
  Rb5 Rb 0.50805 0.85555 0.36360 1.00000
  Rb6 Rb 0.26939 0.75773 0.02711 1.00000
  Rb7 Rb 0.34362 0.89711 0.78167 1.00000
  Rb8 Rb 0.68520 0.68520 0.00000 1.00000
  Rb9 Rb 0.11544 0.56195 0.21833 1.00000
  Rb10 Rb 0.65638 0.10289 0.21833 1.00000
  Au1 Au 0.92210 0.29233 0.21443 1.00000
  Au2 Au 0.07790 0.70767 0.78557 1.00000
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