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Cs5K5Cd2

Alexandria ALEX

Alex-ID: agm005651302 · Space group: C2/m (#12)

Basic Information

Formula
Cs5K5Cd2
Alex-ID
agm005651302
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
892.23
ų
Cell a
6.4206
Å
Cell b
13.1212
Å
Cell c
11.5754
Å
α angle
75.93
°
β angle
73.90
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K5Cd2
Cs
5.00 · 41.7%
K
5.00 · 41.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-11.4612
eV
Raw total energy
-11.4612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
9.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Cs6K7 K2Cd3 Cs

Computed at

2023-06-19 01:31:36.890262

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: agm005651302).

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 agm005651302
data_agm005651302
_cell_length_a     6.42062
_cell_length_b     13.12120
_cell_length_c     11.57539
_cell_angle_alpha  75.93065
_cell_angle_beta   73.89854
_cell_angle_gamma  75.83789
_cell_volume       892.23420
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.35496 0.35732 0.93277 1.00000
  Cs3 Cs 0.33631 0.01026 0.31711 1.00000
  Cs4 Cs 0.66369 0.98974 0.68289 1.00000
  Cs5 Cs 0.64504 0.64268 0.06723 1.00000
  K1 K 0.94329 0.72727 0.38615 1.00000
  K2 K 0.26525 0.72588 0.74362 1.00000
  K3 K 0.73475 0.27412 0.25638 1.00000
  K4 K 0.05671 0.27273 0.61385 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.86052 0.55796 0.72101 1.00000
  Cd2 Cd 0.13948 0.44204 0.27899 1.00000
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