Navigation

HEAS Data Platform · Materials Science Database

Hg3(SeCl)2

Alexandria ALEX

Alex-ID: agm005552154 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg3(SeCl)2
Alex-ID
agm005552154
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
450.14
ų
Cell a
7.4918
Å
Cell b
7.0917
Å
Cell c
9.3168
Å
α angle
90.00
°
β angle
114.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(SeCl)2
Hg
6.00 · 42.9%
Se
4.00 · 28.6%
Cl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-28.2871
eV
Raw total energy
-28.2871
eV

Electronic Structure

Indirect band gap
0.9313
eV
Direct band gap
0.9313
eV
DOS at Fermi level
-0.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_576_spg14

Decomposition

Hg3(SeCl)2

Computed at

2023-06-05 07:13:40.425660

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: agm005552154).

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 agm005552154
data_agm005552154
_cell_length_a     7.49176
_cell_length_b     7.09168
_cell_length_c     9.31676
_cell_angle_alpha  90.00000
_cell_angle_beta   114.57769
_cell_angle_gamma  90.00000
_cell_volume       450.14465
_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 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.63723 0.93951 0.25197 1.00000
  Hg4 Hg 0.86277 0.43951 0.24803 1.00000
  Hg5 Hg 0.13723 0.56049 0.75197 1.00000
  Hg6 Hg 0.36277 0.06049 0.74803 1.00000
  Se1 Se 0.76951 0.65750 0.43724 1.00000
  Se2 Se 0.73049 0.15750 0.06276 1.00000
  Se3 Se 0.26951 0.84250 0.93724 1.00000
  Se4 Se 0.23049 0.34250 0.56276 1.00000
  Cl1 Cl 0.38054 0.18038 0.25820 1.00000
  Cl2 Cl 0.88054 0.31962 0.75820 1.00000
  Cl3 Cl 0.11946 0.68038 0.24180 1.00000
  Cl4 Cl 0.61946 0.81962 0.74180 1.00000
Get direct link