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HgCl

Alexandria ALEX

Alex-ID: agm005481307 · Space group: Fmm2 (#42)

Basic Information

Formula
HgCl
Alex-ID
agm005481307
Elements
2
Sites
6
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
174.68
ų
Cell a
6.8755
Å
Cell b
6.8755
Å
Cell c
9.4463
Å
α angle
48.08
°
β angle
48.08
°
γ angle
33.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl
Hg
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-0.6399
eV/atom
Corrected total energy
-8.6835
eV
Raw total energy
-8.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1666_spg8

Decomposition

HgCl

Computed at

2023-03-19 08:59:31.179947

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: agm005481307).

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 agm005481307
data_agm005481307
_cell_length_a     6.87545
_cell_length_b     6.87545
_cell_length_c     9.44631
_cell_angle_alpha  48.08337
_cell_angle_beta   48.08337
_cell_angle_gamma  33.05290
_cell_volume       174.68224
_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 0.37015 0.37015 0.30628 1.00000
  Hg2 Hg 0.92604 0.92604 0.64859 1.00000
  Hg3 Hg 0.26865 0.26865 0.96115 1.00000
  Cl1 Cl 0.97359 0.97359 0.04779 1.00000
  Cl2 Cl 0.71543 0.71543 0.56471 1.00000
  Cl3 Cl 0.57946 0.57946 0.30481 1.00000
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