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ZnH2Cl2O

Alexandria ALEX

Alex-ID: agm007546121 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZnH2Cl2O
Alex-ID
agm007546121
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
373.46
ų
Cell a
3.6050
Å
Cell b
8.9388
Å
Cell c
11.5893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH2Cl2O
Zn
4.00 · 16.7%
H
8.00 · 33.3%
Cl
8.00 · 33.3%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.4153
eV/atom
Corrected total energy
-94.8619
eV
Raw total energy
-92.0527
eV

Electronic Structure

Indirect band gap
4.0850
eV
Direct band gap
4.0850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_60_spg62

Decomposition

ZnCl2 H2O

Computed at

2024-04-07 04:53:22

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: agm007546121).

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 agm007546121
data_agm007546121
_cell_length_a     3.60503
_cell_length_b     8.93879
_cell_length_c     11.58934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.46199
_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 0.75000 0.32026 0.01167 1.00000
  Zn2 Zn 0.25000 0.67974 0.98833 1.00000
  Zn3 Zn 0.75000 0.82026 0.48833 1.00000
  Zn4 Zn 0.25000 0.17974 0.51167 1.00000
  H1 H 0.75000 0.68747 0.27602 1.00000
  H2 H 0.75000 0.18747 0.22398 1.00000
  H3 H 0.25000 0.31253 0.72398 1.00000
  H4 H 0.25000 0.81253 0.77602 1.00000
  H5 H 0.75000 0.55229 0.36764 1.00000
  H6 H 0.75000 0.05229 0.13236 1.00000
  H7 H 0.25000 0.44771 0.63236 1.00000
  H8 H 0.25000 0.94771 0.86764 1.00000
  Cl1 Cl 0.25000 0.69703 0.59731 1.00000
  Cl2 Cl 0.25000 0.19703 0.90269 1.00000
  Cl3 Cl 0.75000 0.30297 0.40269 1.00000
  Cl4 Cl 0.75000 0.80297 0.09731 1.00000
  Cl5 Cl 0.25000 0.96038 0.37902 1.00000
  Cl6 Cl 0.25000 0.46038 0.12098 1.00000
  Cl7 Cl 0.75000 0.03962 0.62098 1.00000
  Cl8 Cl 0.75000 0.53962 0.87902 1.00000
  O1 O 0.75000 0.66154 0.35837 1.00000
  O2 O 0.75000 0.16154 0.14163 1.00000
  O3 O 0.25000 0.33846 0.64163 1.00000
  O4 O 0.25000 0.83846 0.85837 1.00000
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