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Hg2SeI2

Alexandria ALEX

Alex-ID: agm003397653 · Space group: C2/m (#12)

Basic Information

Formula
Hg2SeI2
Alex-ID
agm003397653
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.71
ų
Cell a
8.0528
Å
Cell b
9.4197
Å
Cell c
7.9277
Å
α angle
63.54
°
β angle
59.48
°
γ angle
64.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2SeI2
Hg
4.00 · 40.0%
Se
2.00 · 20.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-16.4288
eV
Raw total energy
-16.4288
eV

Electronic Structure

Indirect band gap
1.5025
eV
Direct band gap
1.5821
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_400_spg12

Decomposition

Hg3(SeI)2 HgI2

Computed at

2022-02-11 23:24:28.249475

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: agm003397653).

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 agm003397653
data_agm003397653
_cell_length_a     8.05279
_cell_length_b     9.41967
_cell_length_c     7.92767
_cell_angle_alpha  63.54209
_cell_angle_beta   59.47651
_cell_angle_gamma  64.69445
_cell_volume       447.70569
_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 0.17537 0.43083 0.21842 1.00000
  Hg2 Hg 0.82463 0.56917 0.78158 1.00000
  Hg3 Hg 0.48881 0.26233 0.76005 1.00000
  Hg4 Hg 0.51119 0.73767 0.23995 1.00000
  Se1 Se 0.34745 0.16386 0.14124 1.00000
  Se2 Se 0.65255 0.83614 0.85876 1.00000
  I1 I 0.67056 0.30216 0.35671 1.00000
  I2 I 0.32944 0.69784 0.64329 1.00000
  I3 I 0.00533 0.73502 0.25431 1.00000
  I4 I 0.99467 0.26498 0.74569 1.00000
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