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CsK

Alexandria ALEX

Alex-ID: agm009196019 · Space group: C2/m (#12)

Basic Information

Formula
CsK
Alex-ID
agm009196019
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,284.29
ų
Cell a
12.4370
Å
Cell b
12.4370
Å
Cell c
18.4315
Å
α angle
49.58
°
β angle
49.58
°
γ angle
38.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK
Cs
7.00 · 50.0%
K
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-13.4728
eV
Raw total energy
-13.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
14.4991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11310_spg12

Decomposition

Cs6K7 Cs

Computed at

2024-05-02 23:33:23.039954

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: agm009196019).

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 agm009196019
data_agm009196019
_cell_length_a     12.43702
_cell_length_b     12.43702
_cell_length_c     18.43152
_cell_angle_alpha  49.57756
_cell_angle_beta   49.57756
_cell_angle_gamma  38.27215
_cell_volume       1284.29154
_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 0.42382 0.42382 0.43602 1.00000
  Cs2 Cs 0.43138 0.43138 0.92617 1.00000
  Cs3 Cs 0.85727 0.85727 0.84506 1.00000
  Cs4 Cs 0.57618 0.57618 0.56398 1.00000
  Cs5 Cs 0.14273 0.14273 0.15494 1.00000
  Cs6 Cs 0.00000 0.00000 0.00000 1.00000
  Cs7 Cs 0.56862 0.56862 0.07383 1.00000
  K1 K 0.72183 0.72183 0.21543 1.00000
  K2 K 0.27817 0.27817 0.78457 1.00000
  K3 K 0.85257 0.85257 0.35825 1.00000
  K4 K 0.14743 0.14743 0.64175 1.00000
  K5 K 0.27388 0.27388 0.30381 1.00000
  K6 K 0.72612 0.72612 0.69619 1.00000
  K7 K 0.00000 0.00000 0.50000 1.00000
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