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Hg2I3

Alexandria ALEX

Alex-ID: agm003287828 · Space group: C2/m (#12)

Basic Information

Formula
Hg2I3
Alex-ID
agm003287828
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.05
ų
Cell a
4.4446
Å
Cell b
8.7470
Å
Cell c
11.8141
Å
α angle
97.61
°
β angle
90.00
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2I3
Hg
4.00 · 40.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.2112
eV/atom
Corrected total energy
-12.8564
eV
Raw total energy
-12.8564
eV

Electronic Structure

Indirect band gap
1.1615
eV
Direct band gap
1.3199
eV
DOS at Fermi level
-0.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_820_spg12

Decomposition

HgI HgI2

Computed at

2022-01-15 14:35:35.731463

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: agm003287828).

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 agm003287828
data_agm003287828
_cell_length_a     4.44464
_cell_length_b     8.74701
_cell_length_c     11.81412
_cell_angle_alpha  97.60699
_cell_angle_beta   90.00000
_cell_angle_gamma  104.71828
_cell_volume       440.04988
_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 0.09063 0.18126 0.29744 1.00000
  Hg2 Hg 0.90937 0.81874 0.70256 1.00000
  Hg3 Hg 0.42946 0.85892 0.04202 1.00000
  Hg4 Hg 0.57054 0.14108 0.95798 1.00000
  I1 I 0.92007 0.84013 0.23042 1.00000
  I2 I 0.07993 0.15987 0.76958 1.00000
  I3 I 0.81988 0.63976 0.88959 1.00000
  I4 I 0.18012 0.36024 0.11041 1.00000
  I5 I 0.36725 0.73449 0.55362 1.00000
  I6 I 0.63275 0.26551 0.44638 1.00000
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