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CsK12Au7

Alexandria ALEX

Alex-ID: agm005778066 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsK12Au7
Alex-ID
agm005778066
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
878.51
ų
Cell a
7.0216
Å
Cell b
12.2453
Å
Cell c
12.2453
Å
α angle
116.44
°
β angle
101.02
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK12Au7
Cs
1.00 · 5.0%
K
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2058
eV/atom
Corrected total energy
-41.1412
eV
Raw total energy
-41.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2023-07-15 20:49:30.112454

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: agm005778066).

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 agm005778066
data_agm005778066
_cell_length_a     7.02160
_cell_length_b     12.24533
_cell_length_c     12.24533
_cell_angle_alpha  116.43615
_cell_angle_beta   101.01912
_cell_angle_gamma  101.01912
_cell_volume       878.50512
_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 0.22922 0.53132 0.14915 1.00000
  K2 K 0.91993 0.14915 0.61783 1.00000
  K3 K 0.62351 0.77983 0.07492 1.00000
  K4 K 0.45140 0.07492 0.29508 1.00000
  K5 K 0.30210 0.38217 0.53132 1.00000
  K6 K 0.15632 0.70492 0.77983 1.00000
  K7 K 0.84368 0.29508 0.22017 1.00000
  K8 K 0.69790 0.61783 0.46868 1.00000
  K9 K 0.54860 0.92508 0.70492 1.00000
  K10 K 0.37649 0.22017 0.92508 1.00000
  K11 K 0.08007 0.85085 0.38217 1.00000
  K12 K 0.77078 0.46868 0.85085 1.00000
  Au1 Au 0.12178 0.75789 0.07960 1.00000
  Au2 Au 0.95781 0.07960 0.32171 1.00000
  Au3 Au 0.63611 0.67829 0.75789 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.36389 0.32171 0.24211 1.00000
  Au6 Au 0.04219 0.92040 0.67829 1.00000
  Au7 Au 0.87822 0.24211 0.92040 1.00000
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