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Cs2K

Alexandria ALEX

Alex-ID: agm008158409 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs2K
Alex-ID
agm008158409
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,242.44
ų
Cell a
9.7430
Å
Cell b
9.7430
Å
Cell c
15.1134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K
Cs
8.00 · 66.7%
K
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
0.0740
eV/atom
Corrected total energy
-10.3717
eV
Raw total energy
-10.3717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
11.5710
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Cs6K7 Cs

Computed at

2024-03-10 22:59:57.564684

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: agm008158409).

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 agm008158409
data_agm008158409
_cell_length_a     9.74298
_cell_length_b     9.74298
_cell_length_c     15.11339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1242.44124
_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 0.82504 0.17496 0.25000 1.00000
  Cs2 Cs 0.17496 0.34993 0.75000 1.00000
  Cs3 Cs 0.65007 0.82504 0.75000 1.00000
  Cs4 Cs 0.34993 0.17496 0.25000 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Cs6 Cs 0.00000 0.00000 0.50000 1.00000
  Cs7 Cs 0.17496 0.82504 0.75000 1.00000
  Cs8 Cs 0.82504 0.65007 0.25000 1.00000
  K1 K 0.66667 0.33333 0.56793 1.00000
  K2 K 0.33333 0.66667 0.06793 1.00000
  K3 K 0.33333 0.66667 0.43207 1.00000
  K4 K 0.66667 0.33333 0.93207 1.00000
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