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HgClO4

Alexandria ALEX

Alex-ID: agm005772808 · Space group: P-1 (#2)

Basic Information

Formula
HgClO4
Alex-ID
agm005772808
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.32
ų
Cell a
3.6277
Å
Cell b
11.7686
Å
Cell c
10.9472
Å
α angle
126.06
°
β angle
55.72
°
γ angle
136.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgClO4
Hg
2.00 · 16.7%
Cl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.4505
eV/atom
Corrected total energy
-48.3015
eV
Raw total energy
-42.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
2.5875
Total magnetisation
1.7421
μB

Additional Information

Prototype ID

ABC4_3289_spg2

Decomposition

ClO6 HgO5 Hg(ClO)2

Computed at

2023-07-31 04:00:54.080802

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: agm005772808).

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 agm005772808
data_agm005772808
_cell_length_a     3.62771
_cell_length_b     11.76865
_cell_length_c     10.94722
_cell_angle_alpha  126.06245
_cell_angle_beta   55.72257
_cell_angle_gamma  136.21489
_cell_volume       253.32214
_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 0.27770 0.56124 0.17901 1.00000
  Hg2 Hg 0.72231 0.43876 0.82099 1.00000
  Cl1 Cl 0.40855 0.13072 0.40747 1.00000
  Cl2 Cl 0.59145 0.86928 0.59253 1.00000
  O1 O 0.67088 0.03504 0.64507 1.00000
  O2 O 0.00650 0.88192 0.03221 1.00000
  O3 O 0.89506 0.29272 0.47491 1.00000
  O4 O 0.31584 0.85045 0.90706 1.00000
  O5 O 0.32912 0.96496 0.35493 1.00000
  O6 O 0.10494 0.70728 0.52509 1.00000
  O7 O 0.99350 0.11808 0.96779 1.00000
  O8 O 0.68416 0.14955 0.09294 1.00000
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