Navigation

HEAS Data Platform · Materials Science Database

Hg4Se2I3

Alexandria ALEX

Alex-ID: agm005657879 · Space group: C2/c (#15)

Basic Information

Formula
Hg4Se2I3
Alex-ID
agm005657879
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
666.09
ų
Cell a
7.1679
Å
Cell b
9.8035
Å
Cell c
9.8035
Å
α angle
92.84
°
β angle
99.95
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Se2I3
Hg
8.00 · 44.4%
Se
4.00 · 22.2%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-28.2009
eV
Raw total energy
-28.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.3686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_557_spg15

Decomposition

Hg3(SeI)2 HgI

Computed at

2023-06-28 06:47:47.512430

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: agm005657879).

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 agm005657879
data_agm005657879
_cell_length_a     7.16790
_cell_length_b     9.80350
_cell_length_c     9.80350
_cell_angle_alpha  92.84233
_cell_angle_beta   99.94775
_cell_angle_gamma  99.94774
_cell_volume       666.09430
_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 0.55160 0.22429 0.98262 1.00000
  Hg2 Hg 0.94840 0.01738 0.77571 1.00000
  Hg3 Hg 0.44840 0.77571 0.01738 1.00000
  Hg4 Hg 0.05160 0.98262 0.22429 1.00000
  Hg5 Hg 0.92658 0.34506 0.32873 1.00000
  Hg6 Hg 0.57342 0.67127 0.65494 1.00000
  Hg7 Hg 0.07342 0.65494 0.67127 1.00000
  Hg8 Hg 0.42658 0.32873 0.34506 1.00000
  Se1 Se 0.64783 0.43691 0.18285 1.00000
  Se2 Se 0.85217 0.81715 0.56309 1.00000
  Se3 Se 0.35217 0.56309 0.81715 1.00000
  Se4 Se 0.14783 0.18285 0.43691 1.00000
  I1 I 0.05495 0.23811 0.99131 1.00000
  I2 I 0.44505 0.00869 0.76189 1.00000
  I3 I 0.94505 0.76189 0.00869 1.00000
  I4 I 0.55495 0.99131 0.23811 1.00000
  I5 I 0.75000 0.38023 0.61977 1.00000
  I6 I 0.25000 0.61977 0.38023 1.00000
Get direct link