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H6ClO3

Alexandria ALEX

Alex-ID: agm006038005 · Space group: R3m (#160)

Basic Information

Formula
H6ClO3
Alex-ID
agm006038005
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.17
ų
Cell a
2.5839
Å
Cell b
7.0378
Å
Cell c
7.0378
Å
α angle
118.52
°
β angle
97.03
°
γ angle
97.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6ClO3
H
6.00 · 60.0%
Cl
1.00 · 10.0%
O
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-1.1576
eV/atom
Corrected total energy
-47.1433
eV
Raw total energy
-45.0364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0055
Total magnetisation
0.2768
μB

Additional Information

Prototype ID

AB3C6_944_spg160

Decomposition

HCl5 Cl2O H2O

Computed at

2023-07-10 10:50:27.402795

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: agm006038005).

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 agm006038005
data_agm006038005
_cell_length_a     2.58386
_cell_length_b     7.03777
_cell_length_c     7.03777
_cell_angle_alpha  118.52448
_cell_angle_beta   97.02951
_cell_angle_gamma  97.02952
_cell_volume       109.17340
_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 0.21418 0.00000 0.54570 1.00000
  H2 H 0.21418 0.54570 0.00000 1.00000
  H3 H 0.79472 1.00000 0.36760 1.00000
  H4 H 0.79472 0.36760 1.00000 1.00000
  H5 H 0.42713 0.63240 0.63240 1.00000
  H6 H 0.66848 0.45430 0.45430 1.00000
  Cl1 Cl 0.56604 0.00000 0.00000 1.00000
  O1 O 0.82962 0.50732 1.00000 1.00000
  O2 O 0.82962 1.00000 0.50732 1.00000
  O3 O 0.32230 0.49268 0.49268 1.00000
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