Navigation

HEAS Data Platform · Materials Science Database

Cs6RbAu2

Alexandria ALEX

Alex-ID: agm003498535 · Space group: C2/m (#12)

Basic Information

Formula
Cs6RbAu2
Alex-ID
agm003498535
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
777.88
ų
Cell a
7.2187
Å
Cell b
8.8864
Å
Cell c
14.8324
Å
α angle
63.82
°
β angle
75.92
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6RbAu2
Cs
6.00 · 66.7%
Rb
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-13.7085
eV
Raw total energy
-13.7085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1521_spg12

Decomposition

Cs6Rb2Au Cs2Au

Computed at

2022-04-25 14:46:42.138409

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: agm003498535).

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 agm003498535
data_agm003498535
_cell_length_a     7.21873
_cell_length_b     8.88639
_cell_length_c     14.83237
_cell_angle_alpha  63.82120
_cell_angle_beta   75.91603
_cell_angle_gamma  66.03568
_cell_volume       777.87614
_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 0.67086 0.73687 0.92142 1.00000
  Cs2 Cs 0.32914 0.26313 0.07858 1.00000
  Cs3 Cs 0.02904 0.78393 0.15799 1.00000
  Cs4 Cs 0.28655 0.77288 0.65402 1.00000
  Cs5 Cs 0.97096 0.21607 0.84201 1.00000
  Cs6 Cs 0.71345 0.22712 0.34598 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.17311 0.73852 0.91526 1.00000
  Au2 Au 0.82689 0.26148 0.08474 1.00000
Get direct link