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CsRb2Au3

Alexandria ALEX

Alex-ID: agm005652612 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
CsRb2Au3
Alex-ID
agm005652612
Elements
3
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,152.53
ų
Cell a
11.7685
Å
Cell b
11.7685
Å
Cell c
11.7685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Au3
Cs
4.00 · 16.7%
Rb
8.00 · 33.3%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-55.2061
eV
Raw total energy
-55.2061
eV

Electronic Structure

Indirect band gap
1.2817
eV
Direct band gap
1.2817
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2613_spg141

Decomposition

RbAu CsAu

Computed at

2023-08-24 11:05:25.853152

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: agm005652612).

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 agm005652612
data_agm005652612
_cell_length_a     11.76853
_cell_length_b     11.76853
_cell_length_c     11.76853
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       1152.52787
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.26452 0.26452 0.26452 1.00000
  Rb2 Rb 0.26452 0.70644 0.26452 1.00000
  Rb3 Rb 0.70644 0.26452 0.26452 1.00000
  Rb4 Rb 0.26452 0.26452 0.70644 1.00000
  Rb5 Rb 0.73548 0.29356 0.73548 1.00000
  Rb6 Rb 0.73548 0.73548 0.73548 1.00000
  Rb7 Rb 0.29356 0.73548 0.73548 1.00000
  Rb8 Rb 0.73548 0.73548 0.29356 1.00000
  Au1 Au 0.36725 0.36725 0.88275 1.00000
  Au2 Au 0.88275 0.88275 0.36725 1.00000
  Au3 Au 0.88275 0.36725 0.36725 1.00000
  Au4 Au 0.36725 0.88275 0.88275 1.00000
  Au5 Au 0.36725 0.88275 0.36725 1.00000
  Au6 Au 0.88275 0.36725 0.88275 1.00000
  Au7 Au 0.63275 0.11725 0.11725 1.00000
  Au8 Au 0.11725 0.63275 0.63275 1.00000
  Au9 Au 0.11725 0.11725 0.63275 1.00000
  Au10 Au 0.63275 0.63275 0.11725 1.00000
  Au11 Au 0.63275 0.11725 0.63275 1.00000
  Au12 Au 0.11725 0.63275 0.11725 1.00000
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