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CsK3O2

Alexandria ALEX

Alex-ID: agm077621635 · Space group: P2_1/m (#11)

Basic Information

Formula
CsK3O2
Alex-ID
agm077621635
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
343.78
ų
Cell a
7.1929
Å
Cell b
4.3141
Å
Cell c
11.3623
Å
α angle
90.00
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3O2
Cs
2.00 · 16.7%
K
6.00 · 50.0%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.2048
eV/atom
Corrected total energy
-42.6159
eV
Raw total energy
-39.8068
eV

Electronic Structure

Indirect band gap
0.4603
eV
Direct band gap
0.5218
eV
DOS at Fermi level
-1.0480
Total magnetisation
0.2998
μB

Additional Information

Prototype ID

AB2C3_409_spg12

Decomposition

Cs2O K2O

Computed at

2025-01-12 22:02:49

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: agm077621635).

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 agm077621635
data_agm077621635
_cell_length_a     7.19294
_cell_length_b     4.31410
_cell_length_c     11.36227
_cell_angle_alpha  90.00000
_cell_angle_beta   102.83232
_cell_angle_gamma  90.00000
_cell_volume       343.77705
_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 0.06808 0.25000 0.13543 1.00000
  Cs2 Cs 0.93192 0.75000 0.86457 1.00000
  K1 K 0.62945 0.25000 0.59470 1.00000
  K2 K 0.37055 0.75000 0.40530 1.00000
  K3 K 0.44108 0.75000 0.88926 1.00000
  K4 K 0.55892 0.25000 0.11074 1.00000
  K5 K 0.76629 0.75000 0.32149 1.00000
  K6 K 0.23371 0.25000 0.67851 1.00000
  O1 O 0.43558 0.75000 0.64485 1.00000
  O2 O 0.56442 0.25000 0.35515 1.00000
  O3 O 0.78561 0.75000 0.08609 1.00000
  O4 O 0.21439 0.25000 0.91391 1.00000
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