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CsK2Rb4Au2

Alexandria ALEX

Alex-ID: agm004569433 · Space group: P-1 (#2)

Basic Information

Formula
CsK2Rb4Au2
Alex-ID
agm004569433
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
567.96
ų
Cell a
7.0423
Å
Cell b
10.0988
Å
Cell c
14.9243
Å
α angle
144.91
°
β angle
108.05
°
γ angle
81.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Rb4Au2
Cs
1.00 · 11.1%
K
2.00 · 22.2%
Rb
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-14.6945
eV
Raw total energy
-14.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_311_spg2

Decomposition

Cs2Au K5Au3 Cs2K3Au4 Rb

Computed at

2022-06-19 15:19:32.909817

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: agm004569433).

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 agm004569433
data_agm004569433
_cell_length_a     7.04230
_cell_length_b     10.09878
_cell_length_c     14.92427
_cell_angle_alpha  144.90547
_cell_angle_beta   108.04776
_cell_angle_gamma  81.84830
_cell_volume       567.95890
_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
  K1 K 0.15352 0.73626 0.32490 1.00000
  K2 K 0.84648 0.26374 0.67510 1.00000
  Rb1 Rb 0.61335 0.78706 0.09718 1.00000
  Rb2 Rb 0.73042 0.67156 0.50950 1.00000
  Rb3 Rb 0.38665 0.21294 0.90282 1.00000
  Rb4 Rb 0.26958 0.32844 0.49050 1.00000
  Au1 Au 0.88578 0.29724 0.92386 1.00000
  Au2 Au 0.11422 0.70276 0.07614 1.00000
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