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Cs5Rb4Au3

Alexandria ALEX

Alex-ID: agm005693167 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Rb4Au3
Alex-ID
agm005693167
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
928.16
ų
Cell a
7.0837
Å
Cell b
13.7479
Å
Cell c
10.0880
Å
α angle
101.69
°
β angle
90.00
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb4Au3
Cs
5.00 · 41.7%
Rb
4.00 · 33.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-19.6874
eV
Raw total energy
-19.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.9250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_182_spg12

Decomposition

Cs5Au4 Cs2Au Rb

Computed at

2023-07-01 03:56:59.283365

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: agm005693167).

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 agm005693167
data_agm005693167
_cell_length_a     7.08375
_cell_length_b     13.74789
_cell_length_c     10.08795
_cell_angle_alpha  101.69131
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92949
_cell_volume       928.15820
_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 0.40678 0.81355 0.72240 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.39454 0.78908 0.20348 1.00000
  Cs4 Cs 0.60546 0.21092 0.79652 1.00000
  Cs5 Cs 0.59322 0.18645 0.27760 1.00000
  Rb1 Rb 0.79438 0.58875 0.91274 1.00000
  Rb2 Rb 0.79390 0.58781 0.40953 1.00000
  Rb3 Rb 0.20610 0.41219 0.59047 1.00000
  Rb4 Rb 0.20562 0.41125 0.08726 1.00000
  Au1 Au 0.70001 0.40001 0.11288 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.29999 0.59999 0.88712 1.00000
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