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Hg5(ClO)4

Alexandria ALEX

Alex-ID: agm005267653 · Space group: P-1 (#2)

Basic Information

Formula
Hg5(ClO)4
Alex-ID
agm005267653
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.20
ų
Cell a
5.5846
Å
Cell b
7.0681
Å
Cell c
7.8295
Å
α angle
100.03
°
β angle
85.32
°
γ angle
95.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(ClO)4
Hg
5.00 · 38.5%
Cl
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.6050
eV/atom
Corrected total energy
-34.5180
eV
Raw total energy
-31.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
6.7172
Total magnetisation
1.5061
μB

Additional Information

Prototype ID

A4B4C5_10_spg2

Decomposition

HgCl2 Hg5(ClO2)2 Hg(ClO)2

Computed at

2023-05-06 16:19:29.634448

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: agm005267653).

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 agm005267653
data_agm005267653
_cell_length_a     5.58464
_cell_length_b     7.06811
_cell_length_c     7.82950
_cell_angle_alpha  100.03492
_cell_angle_beta   85.31856
_cell_angle_gamma  95.62566
_cell_volume       302.20139
_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
  Hg1 Hg 0.25284 0.85424 0.33289 1.00000
  Hg2 Hg 0.74716 0.14576 0.66711 1.00000
  Hg3 Hg 0.21852 0.35981 0.33973 1.00000
  Hg4 Hg 0.78148 0.64019 0.66027 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25899 0.13999 0.66349 1.00000
  Cl2 Cl 0.74101 0.86001 0.33651 1.00000
  Cl3 Cl 0.80904 0.38413 0.03282 1.00000
  Cl4 Cl 0.19096 0.61587 0.96718 1.00000
  O1 O 0.25711 0.08868 0.18958 1.00000
  O2 O 0.74289 0.91132 0.81042 1.00000
  O3 O 0.78126 0.36824 0.52015 1.00000
  O4 O 0.21874 0.63176 0.47985 1.00000
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