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Zn2Cl5O2

Alexandria ALEX

Alex-ID: agm005245322 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn2Cl5O2
Alex-ID
agm005245322
Elements
3
Sites
18
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
500.99
ų
Cell a
12.1369
Å
Cell b
12.2019
Å
Cell c
6.6862
Å
α angle
73.52
°
β angle
74.59
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cl5O2
Zn
4.00 · 22.2%
Cl
10.00 · 55.6%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-1.1405
eV/atom
Corrected total energy
-58.0135
eV
Raw total energy
-55.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
8.4609
Total magnetisation
4.5541
μB

Additional Information

Prototype ID

A2B2C5_189_spg1

Decomposition

Zn(ClO)2 ZnCl2 Cl2O

Computed at

2023-05-07 21:35:40.582162

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: agm005245322).

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 agm005245322
data_agm005245322
_cell_length_a     12.13694
_cell_length_b     12.20190
_cell_length_c     6.68621
_cell_angle_alpha  73.52050
_cell_angle_beta   74.59106
_cell_angle_gamma  31.88844
_cell_volume       500.99114
_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 0.17422 0.14902 0.38535 1.00000
  Zn2 Zn 0.29141 0.38535 0.14902 1.00000
  Zn3 Zn 0.86465 0.95859 0.07578 1.00000
  Zn4 Zn 0.10098 0.07578 0.95859 1.00000
  Cl1 Cl 0.32684 0.99612 0.69828 1.00000
  Cl2 Cl 0.97875 0.69828 0.99612 1.00000
  Cl3 Cl 0.55172 0.27125 0.92316 1.00000
  Cl4 Cl 0.25388 0.92316 0.27125 1.00000
  Cl5 Cl 0.82416 0.45470 0.41545 1.00000
  Cl6 Cl 0.30569 0.41545 0.45470 1.00000
  Cl7 Cl 0.83455 0.94431 0.42584 1.00000
  Cl8 Cl 0.79530 0.42584 0.94431 1.00000
  Cl9 Cl 0.35268 0.14732 0.14732 1.00000
  Cl10 Cl 0.10268 0.89732 0.89732 1.00000
  O1 O 0.89117 0.59659 0.73597 1.00000
  O2 O 0.77627 0.73597 0.59659 1.00000
  O3 O 0.51403 0.47373 0.35883 1.00000
  O4 O 0.65341 0.35883 0.47373 1.00000
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