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CsK2H4Cl3O2

Alexandria ALEX

Alex-ID: agm006290973 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsK2H4Cl3O2
Alex-ID
agm006290973
Elements
5
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
542.96
ų
Cell a
9.4963
Å
Cell b
9.4963
Å
Cell c
12.2972
Å
α angle
54.27
°
β angle
54.27
°
γ angle
38.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2H4Cl3O2
Cs
2.00 · 8.3%
K
4.00 · 16.7%
H
8.00 · 33.3%
Cl
6.00 · 25.0%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.7902
eV/atom
Corrected total energy
-102.3590
eV
Raw total energy
-99.5499
eV

Electronic Structure

Indirect band gap
4.8892
eV
Direct band gap
4.9073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3528
μB

Additional Information

Prototype ID

AB2C2D3E4_8_spg1

Decomposition

H2O CsCl KCl

Computed at

2024-04-07 08:28:25

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: agm006290973).

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 agm006290973
data_agm006290973
_cell_length_a     9.49626
_cell_length_b     9.49626
_cell_length_c     12.29721
_cell_angle_alpha  54.26545
_cell_angle_beta   54.26545
_cell_angle_gamma  38.55227
_cell_volume       542.96012
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.35411 0.64589 0.75000 1.00000
  K4 K 0.64589 0.35411 0.25000 1.00000
  H1 H 0.08798 0.53427 0.76350 1.00000
  H2 H 0.53427 0.08798 0.26350 1.00000
  H3 H 0.91202 0.46573 0.23650 1.00000
  H4 H 0.46573 0.91202 0.73650 1.00000
  H5 H 0.31315 0.42173 0.64533 1.00000
  H6 H 0.42173 0.31315 0.14533 1.00000
  H7 H 0.68685 0.57827 0.35467 1.00000
  H8 H 0.57827 0.68685 0.85467 1.00000
  Cl1 Cl 0.87030 0.46126 0.93230 1.00000
  Cl2 Cl 0.46126 0.87030 0.43230 1.00000
  Cl3 Cl 0.12970 0.53874 0.06770 1.00000
  Cl4 Cl 0.53874 0.12970 0.56770 1.00000
  Cl5 Cl 0.84857 0.15143 0.75000 1.00000
  Cl6 Cl 0.15143 0.84857 0.25000 1.00000
  O1 O 0.19801 0.55544 0.68566 1.00000
  O2 O 0.55544 0.19801 0.18566 1.00000
  O3 O 0.80199 0.44456 0.31434 1.00000
  O4 O 0.44456 0.80199 0.81434 1.00000
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