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H8ClO3

Alexandria ALEX

Alex-ID: agm005995145 · Space group: Cm (#8)

Basic Information

Formula
H8ClO3
Alex-ID
agm005995145
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
146.57
ų
Cell a
4.3542
Å
Cell b
4.3616
Å
Cell c
9.6128
Å
α angle
70.30
°
β angle
70.30
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8ClO3
H
8.00 · 66.7%
Cl
1.00 · 8.3%
O
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.9999
eV/atom
Corrected total energy
-54.0446
eV
Raw total energy
-51.9377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.1996
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_237_spg8

Decomposition

H7ClO2 H7ClO3 H2O

Computed at

2023-07-11 11:51:42.369768

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: agm005995145).

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 agm005995145
data_agm005995145
_cell_length_a     4.35418
_cell_length_b     4.36159
_cell_length_c     9.61284
_cell_angle_alpha  70.30434
_cell_angle_beta   70.29577
_cell_angle_gamma  60.71535
_cell_volume       146.57495
_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
  H1 H 0.06349 0.44146 0.85114 1.00000
  H2 H 0.71245 0.71266 0.14924 1.00000
  H3 H 0.44198 0.06287 0.85119 1.00000
  H4 H 0.21688 0.21636 0.47115 1.00000
  H5 H 0.51071 0.89637 0.30488 1.00000
  H6 H 0.00564 0.00763 0.46622 1.00000
  H7 H 0.89617 0.51116 0.30491 1.00000
  H8 H 0.30969 0.30879 0.68616 1.00000
  Cl1 Cl 0.62122 0.62127 0.98840 1.00000
  O1 O 0.75283 0.75296 0.23999 1.00000
  O2 O 0.32117 0.32018 0.78829 1.00000
  O3 O 0.14776 0.14829 0.39844 1.00000
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