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Cs12K6O

Alexandria ALEX

Alex-ID: agm006113872 · Space group: R-3 (#148)

Basic Information

Formula
Cs12K6O
Alex-ID
agm006113872
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,879.33
ų
Cell a
12.9710
Å
Cell b
12.9710
Å
Cell c
12.9710
Å
α angle
105.67
°
β angle
105.67
°
γ angle
105.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12K6O
Cs
12.00 · 63.2%
K
6.00 · 31.6%
O
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-24.3677
eV
Raw total energy
-23.6654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0548
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_241_spg148

Decomposition

Cs6K7 K9O2 Cs

Computed at

2023-09-04 11:39:57.545549

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: agm006113872).

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 agm006113872
data_agm006113872
_cell_length_a     12.97100
_cell_length_b     12.97100
_cell_length_c     12.97100
_cell_angle_alpha  105.67416
_cell_angle_beta   105.67416
_cell_angle_gamma  105.67416
_cell_volume       1879.32705
_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 0.32291 0.22471 0.65634 1.00000
  Cs2 Cs 0.22471 0.65634 0.32291 1.00000
  Cs3 Cs 0.65634 0.32291 0.22471 1.00000
  Cs4 Cs 0.67709 0.77529 0.34366 1.00000
  Cs5 Cs 0.77529 0.34366 0.67709 1.00000
  Cs6 Cs 0.34366 0.67709 0.77529 1.00000
  Cs7 Cs 0.91977 0.99748 0.76127 1.00000
  Cs8 Cs 0.23873 0.08023 0.00252 1.00000
  Cs9 Cs 0.00252 0.23873 0.08023 1.00000
  Cs10 Cs 0.08023 0.00252 0.23873 1.00000
  Cs11 Cs 0.76127 0.91977 0.99748 1.00000
  Cs12 Cs 0.99748 0.76127 0.91977 1.00000
  K1 K 0.00716 0.31508 0.47444 1.00000
  K2 K 0.68492 0.52556 0.99284 1.00000
  K3 K 0.52556 0.99284 0.68492 1.00000
  K4 K 0.99284 0.68492 0.52556 1.00000
  K5 K 0.31508 0.47444 0.00716 1.00000
  K6 K 0.47444 0.00716 0.31508 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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