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Cs5K

Alexandria ALEX

Alex-ID: agm008219635 · Space group: C2/m (#12)

Basic Information

Formula
Cs5K
Alex-ID
agm008219635
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.49
ų
Cell a
9.2588
Å
Cell b
9.2588
Å
Cell c
9.2457
Å
α angle
80.37
°
β angle
99.63
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K
Cs
5.00 · 83.3%
K
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-5.3338
eV
Raw total energy
-5.3338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
6.5238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_175_spg5

Decomposition

Cs6K7 Cs

Computed at

2025-01-01 16:36:22

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: agm008219635).

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 agm008219635
data_agm008219635
_cell_length_a     9.25879
_cell_length_b     9.25879
_cell_length_c     9.24566
_cell_angle_alpha  80.36752
_cell_angle_beta   99.63248
_cell_angle_gamma  59.95652
_cell_volume       646.48510
_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 0.83841 0.83841 0.50000 1.00000
  Cs3 Cs 0.16159 0.16159 0.50000 1.00000
  Cs4 Cs 0.33284 0.33284 0.00000 1.00000
  Cs5 Cs 0.66716 0.66716 0.00000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
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