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Cs7K4

Alexandria ALEX

Alex-ID: agm005537239 · Space group: P-6m2 (#187)

Basic Information

Formula
Cs7K4
Alex-ID
agm005537239
Elements
2
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,165.67
ų
Cell a
7.5894
Å
Cell b
13.3173
Å
Cell c
13.3173
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7K4
Cs
7.00 · 63.6%
K
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0464
eV/atom
Corrected total energy
-9.8929
eV
Raw total energy
-9.8929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_9_spg187

Decomposition

Cs6K7 Cs

Computed at

2023-05-28 15:53:39.938504

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: agm005537239).

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 agm005537239
data_agm005537239
_cell_length_a     7.58944
_cell_length_b     13.31733
_cell_length_c     13.31732
_cell_angle_alpha  120.00005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1165.66569
_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 0.00000 0.93607 0.46803 1.00000
  Cs2 Cs 0.50000 0.19103 0.38205 1.00000
  Cs3 Cs 0.00000 0.53197 0.46803 1.00000
  Cs4 Cs 0.00000 0.53197 0.06393 1.00000
  Cs5 Cs 0.50000 0.19103 0.80897 1.00000
  Cs6 Cs 0.50000 0.61795 0.80897 1.00000
  Cs7 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.43253 0.21627 1.00000
  K2 K 0.50000 0.78373 0.56747 1.00000
  K3 K 0.50000 0.78373 0.21627 1.00000
  K4 K 0.00000 0.33333 0.66667 1.00000
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