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Zn2Cl5O2

Alexandria ALEX

Alex-ID: agm005221372 · Space group: P1 (#1)

Basic Information

Formula
Zn2Cl5O2
Alex-ID
agm005221372
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.54
ų
Cell a
6.8047
Å
Cell b
6.7796
Å
Cell c
12.4311
Å
α angle
104.36
°
β angle
104.90
°
γ angle
93.17
°

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
0.0720
eV/atom
Formation energy
-1.1537
eV/atom
Corrected total energy
-58.2505
eV
Raw total energy
-55.4414
eV

Electronic Structure

Indirect band gap
0.2432
eV
Direct band gap
0.2442
eV
DOS at Fermi level
11.0559
Total magnetisation
5.9363
μB

Additional Information

Prototype ID

A2B2C5_950_spg1

Decomposition

Zn(ClO)2 ZnCl2 Cl2O

Computed at

2023-05-08 04:06:48.007675

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: agm005221372).

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 agm005221372
data_agm005221372
_cell_length_a     6.80468
_cell_length_b     6.77961
_cell_length_c     12.43113
_cell_angle_alpha  104.35552
_cell_angle_beta   104.90000
_cell_angle_gamma  93.17388
_cell_volume       532.53561
_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 0.83017 0.36146 0.66897 1.00000
  Zn2 Zn 0.64608 0.17477 0.33127 1.00000
  Zn3 Zn 0.09991 0.08851 0.17223 1.00000
  Zn4 Zn 0.91459 0.90484 0.82856 1.00000
  Cl1 Cl 0.01009 0.67195 0.68881 1.00000
  Cl2 Cl 0.33771 0.99182 0.31110 1.00000
  Cl3 Cl 0.77238 0.00944 0.18124 1.00000
  Cl4 Cl 0.98581 0.23787 0.82372 1.00000
  Cl5 Cl 0.50584 0.42409 0.67444 1.00000
  Cl6 Cl 0.58559 0.49707 0.32171 1.00000
  Cl7 Cl 0.19477 0.42337 0.18715 1.00000
  Cl8 Cl 0.57668 0.80481 0.80693 1.00000
  Cl9 Cl 0.86127 0.14433 0.50180 1.00000
  Cl10 Cl 0.12183 0.87378 0.00026 1.00000
  O1 O 0.31176 0.82785 0.53381 1.00000
  O2 O 0.19526 0.67668 0.46739 1.00000
  O3 O 0.56189 0.31069 0.97967 1.00000
  O4 O 0.56354 0.49839 0.00538 1.00000
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