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Cs7K2

Alexandria ALEX

Alex-ID: agm033383907 · Space group: P-62m (#189)

Basic Information

Formula
Cs7K2
Alex-ID
agm033383907
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
954.36
ų
Cell a
14.5199
Å
Cell b
14.5199
Å
Cell c
5.2358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7K2
Cs
7.00 · 77.8%
K
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-8.0711
eV
Raw total energy
-8.0711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4240
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B7_53_spg162

Decomposition

Cs6K7 Cs

Computed at

2024-12-03 08:39:45

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: agm033383907).

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 agm033383907
data_agm033383907
_cell_length_a     14.51986
_cell_length_b     14.51986
_cell_length_c     5.23578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.16536
_cell_volume       954.35643
_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 0.00036 0.63577 0.50000 1.00000
  Cs2 Cs 0.36421 0.36421 0.50000 1.00000
  Cs3 Cs 0.63577 0.00036 0.50000 1.00000
  Cs4 Cs 0.99948 0.99948 0.50000 1.00000
  Cs5 Cs 0.31472 0.00033 0.00000 1.00000
  Cs6 Cs 0.68507 0.68507 0.00000 1.00000
  Cs7 Cs 0.00033 0.31472 0.00000 1.00000
  K1 K 0.66679 0.33347 0.00000 1.00000
  K2 K 0.33347 0.66679 0.00000 1.00000
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