Navigation

HEAS Data Platform · Materials Science Database

HgHI2

Alexandria ALEX

Alex-ID: agm005653642 · Space group: P2/c (#13)

Basic Information

Formula
HgHI2
Alex-ID
agm005653642
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
685.26
ų
Cell a
7.6987
Å
Cell b
10.8278
Å
Cell c
8.3733
Å
α angle
100.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgHI2
Hg
4.00 · 25.0%
H
4.00 · 25.0%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1130
eV/atom
Corrected total energy
-28.6122
eV
Raw total energy
-28.6122
eV

Electronic Structure

Indirect band gap
2.0136
eV
Direct band gap
2.1209
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8881_spg13

Decomposition

H9I HgHI HgI2

Computed at

2023-07-10 04:27:44.275797

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: agm005653642).

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 agm005653642
data_agm005653642
_cell_length_a     7.69871
_cell_length_b     10.82779
_cell_length_c     8.37330
_cell_angle_alpha  100.96138
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       685.26383
_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 0.16244 0.64289 0.64241 1.00000
  Hg2 Hg 0.83756 0.35711 0.35759 1.00000
  Hg3 Hg 0.16244 0.85711 0.85759 1.00000
  Hg4 Hg 0.83756 0.14289 0.14241 1.00000
  H1 H 0.24274 0.02812 0.41350 1.00000
  H2 H 0.75726 0.97188 0.58650 1.00000
  H3 H 0.24274 0.47188 0.08650 1.00000
  H4 H 0.75726 0.52812 0.91350 1.00000
  I1 I 0.75314 0.94751 0.88966 1.00000
  I2 I 0.24686 0.05249 0.11034 1.00000
  I3 I 0.75314 0.55249 0.61034 1.00000
  I4 I 0.24686 0.44751 0.38966 1.00000
  I5 I 0.74605 0.57645 0.11356 1.00000
  I6 I 0.25395 0.42355 0.88644 1.00000
  I7 I 0.74605 0.92355 0.38644 1.00000
  I8 I 0.25395 0.07645 0.61356 1.00000
Get direct link