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Cs2Rb4Au

Alexandria ALEX

Alex-ID: agm017994803 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb4Au
Alex-ID
agm017994803
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.67
ų
Cell a
11.0988
Å
Cell b
11.0988
Å
Cell c
10.3503
Å
α angle
77.00
°
β angle
103.00
°
γ angle
152.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb4Au
Cs
2.00 · 28.6%
Rb
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-9.4084
eV
Raw total energy
-9.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_337_spg12

Decomposition

Cs2Au Rb

Computed at

2025-04-19 03:26:56

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: agm017994803).

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 agm017994803
data_agm017994803
_cell_length_a     11.09881
_cell_length_b     11.09881
_cell_length_c     10.35034
_cell_angle_alpha  76.99568
_cell_angle_beta   103.00432
_cell_angle_gamma  152.50224
_cell_volume       572.66651
_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 0.15638 0.84362 0.08005 1.00000
  Cs2 Cs 0.84362 0.15638 0.91995 1.00000
  Rb1 Rb 0.16602 0.83398 0.58176 1.00000
  Rb2 Rb 0.83398 0.16602 0.41824 1.00000
  Rb3 Rb 0.50189 0.49811 0.72243 1.00000
  Rb4 Rb 0.49811 0.50189 0.27757 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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