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Cs2Rb4AgAu2

Alexandria ALEX

Alex-ID: agm004569397 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Rb4AgAu2
Alex-ID
agm004569397
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
542.42
ų
Cell a
6.7055
Å
Cell b
8.2327
Å
Cell c
11.0910
Å
α angle
103.36
°
β angle
102.19
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb4AgAu2
Cs
2.00 · 22.2%
Rb
4.00 · 44.4%
Ag
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-15.8922
eV
Raw total energy
-15.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_410_spg2

Decomposition

Cs5Au4 Cs2Rb3Au4 Ag Rb

Computed at

2022-06-19 21:03:44.119464

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: agm004569397).

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 agm004569397
data_agm004569397
_cell_length_a     6.70545
_cell_length_b     8.23268
_cell_length_c     11.09099
_cell_angle_alpha  103.35960
_cell_angle_beta   102.18746
_cell_angle_gamma  107.27630
_cell_volume       542.42398
_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 0.03494 0.66951 0.31320 1.00000
  Cs2 Cs 0.96506 0.33049 0.68680 1.00000
  Rb1 Rb 0.50596 0.77912 0.07350 1.00000
  Rb2 Rb 0.69242 0.75270 0.69055 1.00000
  Rb3 Rb 0.49404 0.22088 0.92650 1.00000
  Rb4 Rb 0.30758 0.24730 0.30945 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.05023 0.35145 0.01811 1.00000
  Au2 Au 0.94977 0.64855 0.98189 1.00000
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