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Zn5Cl2O9

Alexandria ALEX

Alex-ID: agm005239373 · Space group: R-3m (#166)

Basic Information

Formula
Zn5Cl2O9
Alex-ID
agm005239373
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.96
ų
Cell a
7.8331
Å
Cell b
7.8331
Å
Cell c
7.8331
Å
α angle
46.75
°
β angle
46.75
°
γ angle
46.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Cl2O9
Zn
5.00 · 31.3%
Cl
2.00 · 12.5%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.6227
eV/atom
Formation energy
-0.6992
eV/atom
Corrected total energy
-64.7099
eV
Raw total energy
-58.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5297
Total magnetisation
10.0077
μB

Additional Information

Prototype ID

A2B5C9_14_spg166

Decomposition

Zn(ClO)2 ClO6 ZnO

Computed at

2023-05-07 10:32:07.335211

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: agm005239373).

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 agm005239373
data_agm005239373
_cell_length_a     7.83314
_cell_length_b     7.83314
_cell_length_c     7.83314
_cell_angle_alpha  46.75102
_cell_angle_beta   46.75102
_cell_angle_gamma  46.75102
_cell_volume       232.96424
_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
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.08056 0.08056 0.08056 1.00000
  Zn5 Zn 0.91944 0.91944 0.91944 1.00000
  Cl1 Cl 0.18891 0.18891 0.18891 1.00000
  Cl2 Cl 0.81109 0.81109 0.81109 1.00000
  O1 O 0.39061 0.87805 0.87805 1.00000
  O2 O 0.87805 0.39061 0.87805 1.00000
  O3 O 0.87805 0.87805 0.39061 1.00000
  O4 O 0.60939 0.12195 0.12195 1.00000
  O5 O 0.12195 0.60939 0.12195 1.00000
  O6 O 0.12195 0.12195 0.60939 1.00000
  O7 O 0.38286 0.38286 0.38286 1.00000
  O8 O 0.61714 0.61714 0.61714 1.00000
  O9 O 0.50000 0.50000 0.50000 1.00000
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