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Cs2K

Alexandria ALEX

Alex-ID: agm098211596 · Space group: P1 (#1)

Basic Information

Formula
Cs2K
Alex-ID
agm098211596
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
614.31
ų
Cell a
5.0567
Å
Cell b
9.4591
Å
Cell c
12.8438
Å
α angle
90.13
°
β angle
90.58
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K
Cs
4.00 · 66.7%
K
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-5.3739
eV
Raw total energy
-5.3739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
6.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_924_spg2

Decomposition

Cs6K7 Cs

Computed at

2025-04-15 18:37:24

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: agm098211596).

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 agm098211596
data_agm098211596
_cell_length_a     5.05671
_cell_length_b     9.45915
_cell_length_c     12.84376
_cell_angle_alpha  90.12623
_cell_angle_beta   90.57946
_cell_angle_gamma  89.94947
_cell_volume       614.31215
_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 0.99632 0.25143 0.45717 1.00000
  Cs2 Cs 0.99750 0.75371 0.46371 1.00000
  Cs3 Cs 0.99497 0.99840 0.83627 1.00000
  Cs4 Cs 0.49972 0.49670 0.79499 1.00000
  K1 K 0.01281 0.50574 0.12554 1.00000
  K2 K 0.49868 0.99401 0.16265 1.00000
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