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Hg(AsI4)2

Alexandria ALEX

Alex-ID: agm005913699 · Space group: C2/m (#12)

Basic Information

Formula
Hg(AsI4)2
Alex-ID
agm005913699
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
806.54
ų
Cell a
10.5543
Å
Cell b
8.9547
Å
Cell c
10.6061
Å
α angle
85.83
°
β angle
90.00
°
γ angle
126.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(AsI4)2
Hg
1.00 · 9.1%
As
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.1590
eV/atom
Corrected total energy
-23.8105
eV
Raw total energy
-23.8105
eV

Electronic Structure

Indirect band gap
2.2923
eV
Direct band gap
2.3000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1258_spg12

Decomposition

HgI2 AsI3

Computed at

2023-09-24 19:06:47

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: agm005913699).

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 agm005913699
data_agm005913699
_cell_length_a     10.55432
_cell_length_b     8.95470
_cell_length_c     10.60606
_cell_angle_alpha  85.82905
_cell_angle_beta   89.99990
_cell_angle_gamma  126.10850
_cell_volume       806.54213
_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
  As1 As 0.85400 0.70801 0.69044 1.00000
  As2 As 0.14600 0.29199 0.30956 1.00000
  I1 I 0.00058 0.38326 0.16121 1.00000
  I2 I 0.38268 0.38326 0.16121 1.00000
  I3 I 0.99942 0.61674 0.83879 1.00000
  I4 I 0.27725 0.55451 0.46193 1.00000
  I5 I 0.61732 0.61674 0.83879 1.00000
  I6 I 0.90947 0.81895 0.22696 1.00000
  I7 I 0.09053 0.18105 0.77304 1.00000
  I8 I 0.72275 0.44549 0.53807 1.00000
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