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Cs12K7Na

Alexandria ALEX

Alex-ID: agm005778368 · Space group: R-3 (#148)

Basic Information

Formula
Cs12K7Na
Alex-ID
agm005778368
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,907.12
ų
Cell a
15.0246
Å
Cell b
13.1016
Å
Cell c
13.1016
Å
α angle
73.69
°
β angle
67.53
°
γ angle
112.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12K7Na
Cs
12.00 · 60.0%
K
7.00 · 35.0%
Na
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-18.9695
eV
Raw total energy
-18.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.9806
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Cs6K7 KNa2 Cs

Computed at

2023-07-16 05:13:02.175271

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: agm005778368).

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 agm005778368
data_agm005778368
_cell_length_a     15.02461
_cell_length_b     13.10159
_cell_length_c     13.10159
_cell_angle_alpha  73.69104
_cell_angle_beta   67.52630
_cell_angle_gamma  112.47370
_cell_volume       1907.11868
_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 0.57913 0.28382 0.20909 1.00000
  Cs2 Cs 0.21178 0.79091 0.49290 1.00000
  Cs3 Cs 0.28024 0.20494 0.08260 1.00000
  Cs4 Cs 0.63716 0.91740 0.28754 1.00000
  Cs5 Cs 0.70469 0.49290 0.71618 1.00000
  Cs6 Cs 0.92470 0.28754 0.79506 1.00000
  Cs7 Cs 0.07530 0.71246 0.20494 1.00000
  Cs8 Cs 0.29531 0.50710 0.28382 1.00000
  Cs9 Cs 0.36284 0.08260 0.71246 1.00000
  Cs10 Cs 0.71976 0.79506 0.91740 1.00000
  Cs11 Cs 0.78822 0.20909 0.50710 1.00000
  Cs12 Cs 0.42087 0.71618 0.79091 1.00000
  K1 K 0.02609 0.33573 0.07838 1.00000
  K2 K 0.89553 0.92162 0.41411 1.00000
  K3 K 0.30963 0.41411 0.66427 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.69037 0.58589 0.33573 1.00000
  K6 K 0.10447 0.07838 0.58589 1.00000
  K7 K 0.97391 0.66427 0.92162 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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