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Hg2ICl3

Alexandria ALEX

Alex-ID: agm005688802 · Space group: P-1 (#2)

Basic Information

Formula
Hg2ICl3
Alex-ID
agm005688802
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
461.38
ų
Cell a
4.3256
Å
Cell b
9.7309
Å
Cell c
12.5636
Å
α angle
76.61
°
β angle
64.54
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2ICl3
Hg
4.00 · 33.3%
I
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.7980
eV/atom
Corrected total energy
-21.6429
eV
Raw total energy
-21.6429
eV

Electronic Structure

Indirect band gap
2.2820
eV
Direct band gap
2.2909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2288_spg2

Decomposition

HgI2 HgCl2

Computed at

2023-08-17 07:46:41.511168

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: agm005688802).

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 agm005688802
data_agm005688802
_cell_length_a     4.32559
_cell_length_b     9.73087
_cell_length_c     12.56358
_cell_angle_alpha  76.60502
_cell_angle_beta   64.54454
_cell_angle_gamma  78.39636
_cell_volume       461.37990
_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 0.86461 0.38644 0.87466 1.00000
  Hg2 Hg 0.13539 0.61356 0.12534 1.00000
  Hg3 Hg 0.64195 0.11520 0.63316 1.00000
  Hg4 Hg 0.35805 0.88480 0.36684 1.00000
  I1 I 0.43259 0.46481 0.69273 1.00000
  I2 I 0.56741 0.53519 0.30727 1.00000
  Cl1 Cl 0.12266 0.05576 0.79094 1.00000
  Cl2 Cl 0.87734 0.94424 0.20906 1.00000
  Cl3 Cl 0.63563 0.68901 0.96021 1.00000
  Cl4 Cl 0.36437 0.31099 0.03979 1.00000
  Cl5 Cl 0.84140 0.82327 0.52763 1.00000
  Cl6 Cl 0.15860 0.17673 0.47237 1.00000
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