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Cs5(K2Cd)2

Alexandria ALEX

Alex-ID: agm005674394 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(K2Cd)2
Alex-ID
agm005674394
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
868.80
ų
Cell a
4.9351
Å
Cell b
11.5044
Å
Cell c
15.5558
Å
α angle
85.14
°
β angle
99.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(K2Cd)2
Cs
5.00 · 45.5%
K
4.00 · 36.4%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-10.0731
eV
Raw total energy
-10.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_918_spg12

Decomposition

Cs6K7 K2Cd3 Cs

Computed at

2023-06-24 07:53:17.396531

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: agm005674394).

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 agm005674394
data_agm005674394
_cell_length_a     4.93514
_cell_length_b     11.50442
_cell_length_c     15.55584
_cell_angle_alpha  85.14291
_cell_angle_beta   99.12718
_cell_angle_gamma  89.99998
_cell_volume       868.80334
_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 0.80950 0.10170 0.61901 1.00000
  Cs2 Cs 0.19050 0.89830 0.38099 1.00000
  Cs3 Cs 0.90166 0.73917 0.80331 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.09834 0.26083 0.19669 1.00000
  K1 K 0.30919 0.48931 0.61838 1.00000
  K2 K 0.93927 0.35081 0.87855 1.00000
  K3 K 0.69081 0.51069 0.38162 1.00000
  K4 K 0.06073 0.64919 0.12145 1.00000
  Cd1 Cd 0.22414 0.26552 0.44827 1.00000
  Cd2 Cd 0.77586 0.73448 0.55173 1.00000
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