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Hg3Cl4

Alexandria ALEX

Alex-ID: agm005487376 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg3Cl4
Alex-ID
agm005487376
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.16
ų
Cell a
14.8560
Å
Cell b
14.8560
Å
Cell c
14.8560
Å
α angle
166.48
°
β angle
166.48
°
γ angle
19.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Cl4
Hg
3.00 · 42.9%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4046
eV/atom
Formation energy
-0.4802
eV/atom
Corrected total energy
-9.4598
eV
Raw total energy
-9.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.1293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

HgCl HgCl2

Computed at

2023-03-19 09:54:12.530141

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: agm005487376).

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 agm005487376
data_agm005487376
_cell_length_a     14.85597
_cell_length_b     14.85597
_cell_length_c     14.85597
_cell_angle_alpha  166.48101
_cell_angle_beta   166.48101
_cell_angle_gamma  19.16363
_cell_volume       179.15520
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.71311 0.71311 0.00000 1.00000
  Hg3 Hg 0.28689 0.28689 0.00000 1.00000
  Cl1 Cl 0.83736 0.83736 0.00000 1.00000
  Cl2 Cl 0.16264 0.16264 0.00000 1.00000
  Cl3 Cl 0.55466 0.55466 0.00000 1.00000
  Cl4 Cl 0.44534 0.44534 0.00000 1.00000
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