Navigation

HEAS Data Platform · Materials Science Database

CsCu(ClO4)2

Alexandria ALEX

Alex-ID: agm004884701 · Space group: C2/m (#12)

Basic Information

Formula
CsCu(ClO4)2
Alex-ID
agm004884701
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.42
ų
Cell a
5.1772
Å
Cell b
5.1772
Å
Cell c
8.7757
Å
α angle
72.71
°
β angle
72.71
°
γ angle
84.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu(ClO4)2
Cs
1.00 · 8.3%
Cu
1.00 · 8.3%
Cl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.8308
eV/atom
Corrected total energy
-57.1592
eV
Raw total energy
-51.5409
eV

Electronic Structure

Indirect band gap
2.7317
eV
Direct band gap
2.8784
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1177
μB

Additional Information

Prototype ID

ABC2D8_343_spg12

Decomposition

Cu5O6 CsO12 Cu(ClO)2 CsClO4

Computed at

2023-01-01 22:23:30.290261

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: agm004884701).

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 agm004884701
data_agm004884701
_cell_length_a     5.17720
_cell_length_b     5.17720
_cell_length_c     8.77571
_cell_angle_alpha  72.70615
_cell_angle_beta   72.70615
_cell_angle_gamma  84.34320
_cell_volume       214.41934
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.59001 0.59001 0.22700 1.00000
  Cl2 Cl 0.40999 0.40999 0.77300 1.00000
  O1 O 0.69764 0.35494 0.75068 1.00000
  O2 O 0.73795 0.73795 0.04920 1.00000
  O3 O 0.68616 0.68616 0.33986 1.00000
  O4 O 0.31384 0.31384 0.66014 1.00000
  O5 O 0.26205 0.26205 0.95080 1.00000
  O6 O 0.35494 0.69764 0.75068 1.00000
  O7 O 0.64506 0.30236 0.24932 1.00000
  O8 O 0.30236 0.64506 0.24932 1.00000
Get direct link