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Cs8Rb3Au3

Alexandria ALEX

Alex-ID: agm005687910 · Space group: C2/m (#12)

Basic Information

Formula
Cs8Rb3Au3
Alex-ID
agm005687910
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,039.09
ų
Cell a
7.2141
Å
Cell b
13.7480
Å
Cell c
13.0573
Å
α angle
57.48
°
β angle
73.96
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Rb3Au3
Cs
8.00 · 57.1%
Rb
3.00 · 21.4%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-21.1537
eV
Raw total energy
-21.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
11.1593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

Cs3RbAu Cs2Au Rb

Computed at

2023-07-01 01:11:53.328651

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: agm005687910).

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 agm005687910
data_agm005687910
_cell_length_a     7.21412
_cell_length_b     13.74803
_cell_length_c     13.05731
_cell_angle_alpha  57.48209
_cell_angle_beta   73.96359
_cell_angle_gamma  74.78932
_cell_volume       1039.08807
_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 0.12158 0.20342 0.55342 1.00000
  Cs2 Cs 0.87842 0.79658 0.44658 1.00000
  Cs3 Cs 0.84551 0.44896 0.86003 1.00000
  Cs4 Cs 0.15449 0.55104 0.13997 1.00000
  Cs5 Cs 0.52617 0.63831 0.30935 1.00000
  Cs6 Cs 0.47383 0.36169 0.69065 1.00000
  Cs7 Cs 0.35774 0.10854 0.17598 1.00000
  Cs8 Cs 0.64226 0.89146 0.82402 1.00000
  Rb1 Rb 0.27658 0.71360 0.73324 1.00000
  Rb2 Rb 0.72342 0.28640 0.26676 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.67995 0.58869 0.05141 1.00000
  Au3 Au 0.32005 0.41131 0.94859 1.00000
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