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Hg3ClO

Alexandria ALEX

Alex-ID: agm005243328 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Hg3ClO
Alex-ID
agm005243328
Elements
3
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,504.20
ų
Cell a
11.0302
Å
Cell b
11.0302
Å
Cell c
17.4729
Å
α angle
70.89
°
β angle
70.89
°
γ angle
49.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3ClO
Hg
36.00 · 60.0%
Cl
12.00 · 20.0%
O
12.00 · 20.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.5619
eV/atom
Corrected total energy
-121.2531
eV
Raw total energy
-112.8256
eV

Electronic Structure

Indirect band gap
1.3888
eV
Direct band gap
1.3912
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_227_spg15

Decomposition

Hg7Cl2O3 HgCl Hg

Computed at

2023-04-20 04:25:17.242550

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: agm005243328).

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 agm005243328
data_agm005243328
_cell_length_a     11.03018
_cell_length_b     11.03018
_cell_length_c     17.47289
_cell_angle_alpha  70.88583
_cell_angle_beta   70.88583
_cell_angle_gamma  49.33547
_cell_volume       1504.20326
_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 0.80748 0.51503 0.66318 1.00000
  Hg2 Hg 0.24278 0.29617 0.61329 1.00000
  Hg3 Hg 0.39093 0.62921 0.82087 1.00000
  Hg4 Hg 0.05109 0.08719 0.20284 1.00000
  Hg5 Hg 0.36332 0.44339 0.03450 1.00000
  Hg6 Hg 0.05738 0.28354 0.82434 1.00000
  Hg7 Hg 0.20148 0.47161 0.86554 1.00000
  Hg8 Hg 0.71646 0.94262 0.67566 1.00000
  Hg9 Hg 0.12818 0.84686 0.51349 1.00000
  Hg10 Hg 0.63668 0.55661 0.96550 1.00000
  Hg11 Hg 0.75722 0.70383 0.38671 1.00000
  Hg12 Hg 0.48497 0.19252 0.83682 1.00000
  Hg13 Hg 0.29617 0.24278 0.11329 1.00000
  Hg14 Hg 0.91281 0.94891 0.29716 1.00000
  Hg15 Hg 0.15314 0.87182 0.98651 1.00000
  Hg16 Hg 0.87182 0.15314 0.48651 1.00000
  Hg17 Hg 0.28354 0.05738 0.32434 1.00000
  Hg18 Hg 0.93943 0.72850 0.02385 1.00000
  Hg19 Hg 0.94891 0.91281 0.79716 1.00000
  Hg20 Hg 0.44339 0.36332 0.53450 1.00000
  Hg21 Hg 0.27150 0.06057 0.47615 1.00000
  Hg22 Hg 0.55661 0.63668 0.46550 1.00000
  Hg23 Hg 0.06057 0.27150 0.97615 1.00000
  Hg24 Hg 0.79852 0.52839 0.13446 1.00000
  Hg25 Hg 0.08719 0.05109 0.70284 1.00000
  Hg26 Hg 0.62921 0.39093 0.32087 1.00000
  Hg27 Hg 0.84686 0.12818 0.01349 1.00000
  Hg28 Hg 0.37079 0.60907 0.67913 1.00000
  Hg29 Hg 0.70383 0.75722 0.88671 1.00000
  Hg30 Hg 0.47161 0.20148 0.36554 1.00000
  Hg31 Hg 0.19252 0.48497 0.33682 1.00000
  Hg32 Hg 0.94262 0.71646 0.17566 1.00000
  Hg33 Hg 0.72850 0.93943 0.52385 1.00000
  Hg34 Hg 0.52839 0.79852 0.63446 1.00000
  Hg35 Hg 0.51503 0.80748 0.16318 1.00000
  Hg36 Hg 0.60907 0.37079 0.17913 1.00000
  Cl1 Cl 0.94547 0.33262 0.52742 1.00000
  Cl2 Cl 0.63635 0.06464 0.20927 1.00000
  Cl3 Cl 0.05453 0.66738 0.47258 1.00000
  Cl4 Cl 0.63118 0.26997 0.66076 1.00000
  Cl5 Cl 0.73003 0.36882 0.83924 1.00000
  Cl6 Cl 0.06464 0.63635 0.70927 1.00000
  Cl7 Cl 0.36882 0.73003 0.33924 1.00000
  Cl8 Cl 0.33262 0.94547 0.02742 1.00000
  Cl9 Cl 0.36365 0.93536 0.79073 1.00000
  Cl10 Cl 0.66738 0.05453 0.97258 1.00000
  Cl11 Cl 0.26997 0.63118 0.16076 1.00000
  Cl12 Cl 0.93536 0.36365 0.29073 1.00000
  O1 O 0.30032 0.04415 0.19893 1.00000
  O2 O 0.63925 0.36910 0.44841 1.00000
  O3 O 0.95585 0.69968 0.30107 1.00000
  O4 O 0.36075 0.63090 0.55159 1.00000
  O5 O 0.36910 0.63925 0.94841 1.00000
  O6 O 0.69968 0.95585 0.80107 1.00000
  O7 O 0.69861 0.97825 0.40051 1.00000
  O8 O 0.02175 0.30139 0.09949 1.00000
  O9 O 0.04415 0.30032 0.69893 1.00000
  O10 O 0.97825 0.69861 0.90051 1.00000
  O11 O 0.30139 0.02175 0.59949 1.00000
  O12 O 0.63090 0.36075 0.05159 1.00000
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