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Zn3Se4(ClO5)2

Alexandria ALEX

Alex-ID: agm009342154 · Space group: C2/m (#12)

Basic Information

Formula
Zn3Se4(ClO5)2
Alex-ID
agm009342154
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.59
ų
Cell a
8.1195
Å
Cell b
8.1195
Å
Cell c
5.9047
Å
α angle
81.94
°
β angle
98.06
°
γ angle
55.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Se4(ClO5)2
Zn
3.00 · 15.8%
Se
4.00 · 21.1%
Cl
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.3823
eV/atom
Corrected total energy
-96.1513
eV
Raw total energy
-89.1284
eV

Electronic Structure

Indirect band gap
3.2764
eV
Direct band gap
3.2937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D10_5_spg12

Decomposition

ZnSe2O5 ZnCl2

Computed at

2025-02-27 16:45:13

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: agm009342154).

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 agm009342154
data_agm009342154
_cell_length_a     8.11949
_cell_length_b     8.11949
_cell_length_c     5.90468
_cell_angle_alpha  81.93663
_cell_angle_beta   98.06337
_cell_angle_gamma  55.66441
_cell_volume       306.59104
_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 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.86724 0.86724 0.00000 1.00000
  Zn3 Zn 0.13276 0.13276 0.00000 1.00000
  Se1 Se 0.49607 0.18072 0.27438 1.00000
  Se2 Se 0.81928 0.50393 0.27438 1.00000
  Se3 Se 0.50393 0.81928 0.72562 1.00000
  Se4 Se 0.18072 0.49607 0.72562 1.00000
  Cl1 Cl 0.19738 0.80262 0.25339 1.00000
  Cl2 Cl 0.80262 0.19738 0.74661 1.00000
  O1 O 0.38639 0.38639 0.00000 1.00000
  O2 O 0.61361 0.61361 0.00000 1.00000
  O3 O 0.74804 0.03147 0.25652 1.00000
  O4 O 0.96853 0.25196 0.25652 1.00000
  O5 O 0.25196 0.96853 0.74348 1.00000
  O6 O 0.03147 0.74804 0.74348 1.00000
  O7 O 0.41178 0.03841 0.21476 1.00000
  O8 O 0.96159 0.58822 0.21476 1.00000
  O9 O 0.58822 0.96159 0.78524 1.00000
  O10 O 0.03841 0.41178 0.78524 1.00000
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