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ZnH12(ClO3)2

Alexandria ALEX

Alex-ID: agm006702017 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZnH12(ClO3)2
Alex-ID
agm006702017
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.36
ų
Cell a
6.2874
Å
Cell b
6.2874
Å
Cell c
6.8791
Å
α angle
63.48
°
β angle
63.48
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH12(ClO3)2
Zn
1.00 · 4.8%
H
12.00 · 57.1%
Cl
2.00 · 9.5%
O
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.3772
eV/atom
Corrected total energy
-101.3324
eV
Raw total energy
-97.1186
eV

Electronic Structure

Indirect band gap
4.5287
eV
Direct band gap
4.5465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_4_spg12

Decomposition

ZnCl2 H2O

Computed at

2024-04-21 23:09:13.314219

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: agm006702017).

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 agm006702017
data_agm006702017
_cell_length_a     6.28736
_cell_length_b     6.28736
_cell_length_c     6.87906
_cell_angle_alpha  63.48240
_cell_angle_beta   63.48240
_cell_angle_gamma  68.96741
_cell_volume       213.36063
_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 0.00000 1.00000
  H1 H 0.25966 0.25966 0.17863 1.00000
  H2 H 0.74034 0.74034 0.82137 1.00000
  H3 H 0.17937 0.17937 0.45298 1.00000
  H4 H 0.82063 0.82063 0.54702 1.00000
  H5 H 0.32563 0.78149 0.22130 1.00000
  H6 H 0.21851 0.67437 0.77870 1.00000
  H7 H 0.67437 0.21851 0.77870 1.00000
  H8 H 0.78149 0.32563 0.22130 1.00000
  H9 H 0.57932 0.19314 0.27871 1.00000
  H10 H 0.19314 0.57932 0.27871 1.00000
  H11 H 0.80686 0.42068 0.72129 1.00000
  H12 H 0.42068 0.80686 0.72129 1.00000
  Cl1 Cl 0.27477 0.27477 0.85598 1.00000
  Cl2 Cl 0.72523 0.72523 0.14402 1.00000
  O1 O 0.27923 0.27923 0.30501 1.00000
  O2 O 0.72077 0.72077 0.69499 1.00000
  O3 O 0.75524 0.16521 0.25473 1.00000
  O4 O 0.83479 0.24476 0.74527 1.00000
  O5 O 0.16521 0.75524 0.25473 1.00000
  O6 O 0.24476 0.83479 0.74527 1.00000
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