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Cs3ClO4

Alexandria ALEX

Alex-ID: agm077828624 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs3ClO4
Alex-ID
agm077828624
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.27
ų
Cell a
9.4210
Å
Cell b
9.4210
Å
Cell c
9.4210
Å
α angle
151.61
°
β angle
142.66
°
γ angle
47.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3ClO4
Cs
3.00 · 37.5%
Cl
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.5121
eV/atom
Corrected total energy
-35.7529
eV
Raw total energy
-32.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.4441
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB3C4_564_spg12

Decomposition

Cs2ClO2 Cs2O5 Cs2O3

Computed at

2025-01-09 21:00:33

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: agm077828624).

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 agm077828624
data_agm077828624
_cell_length_a     9.42102
_cell_length_b     9.42102
_cell_length_c     9.42102
_cell_angle_alpha  151.60928
_cell_angle_beta   142.66026
_cell_angle_gamma  47.56304
_cell_volume       240.26706
_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 0.32817 0.82817 0.50000 1.00000
  Cs2 Cs 0.67183 0.17183 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  O1 O 0.17655 0.02973 0.85318 1.00000
  O2 O 0.82345 0.97027 0.14682 1.00000
  O3 O 0.17655 0.32337 0.14682 1.00000
  O4 O 0.82345 0.67663 0.85318 1.00000
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