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Cs6KRbAu2

Alexandria ALEX

Alex-ID: agm004980025 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs6KRbAu2
Alex-ID
agm004980025
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,569.25
ų
Cell a
9.9146
Å
Cell b
13.6585
Å
Cell c
13.6585
Å
α angle
82.46
°
β angle
67.11
°
γ angle
67.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6KRbAu2
Cs
12.00 · 60.0%
K
2.00 · 10.0%
Rb
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-30.2529
eV
Raw total energy
-30.2529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8246
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D6_1473_spg15

Decomposition

Cs2Au Cs6Rb2Au Cs6Au K5Au3

Computed at

2022-07-24 04:55:33.434125

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: agm004980025).

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 agm004980025
data_agm004980025
_cell_length_a     9.91458
_cell_length_b     13.65850
_cell_length_c     13.65850
_cell_angle_alpha  82.45994
_cell_angle_beta   67.10603
_cell_angle_gamma  67.10603
_cell_volume       1569.24513
_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 0.23590 0.92460 0.82547 1.00000
  Cs2 Cs 0.26410 0.17453 0.07540 1.00000
  Cs3 Cs 0.76410 0.07540 0.17453 1.00000
  Cs4 Cs 0.73590 0.82547 0.92460 1.00000
  Cs5 Cs 0.26856 0.03488 0.45526 1.00000
  Cs6 Cs 0.23144 0.54474 0.96512 1.00000
  Cs7 Cs 0.73144 0.96512 0.54474 1.00000
  Cs8 Cs 0.76856 0.45526 0.03488 1.00000
  Cs9 Cs 0.24748 0.66932 0.58349 1.00000
  Cs10 Cs 0.25252 0.41651 0.33068 1.00000
  Cs11 Cs 0.75252 0.33068 0.41651 1.00000
  Cs12 Cs 0.74748 0.58349 0.66932 1.00000
  K1 K 0.25000 0.78826 0.21174 1.00000
  K2 K 0.75000 0.21174 0.78826 1.00000
  Rb1 Rb 0.25000 0.30158 0.69842 1.00000
  Rb2 Rb 0.75000 0.69842 0.30158 1.00000
  Au1 Au 0.50076 0.80846 0.56522 1.00000
  Au2 Au 0.99924 0.43478 0.19154 1.00000
  Au3 Au 0.49924 0.19154 0.43478 1.00000
  Au4 Au 0.00076 0.56522 0.80846 1.00000
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