Navigation

HEAS Data Platform · Materials Science Database

HgI2

Alexandria ALEX

Alex-ID: agm071069004 · Space group: Pnma (#62)

Basic Information

Formula
HgI2
Alex-ID
agm071069004
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
579.24
ų
Cell a
4.5026
Å
Cell b
7.5394
Å
Cell c
17.0633
Å
α angle
90.09
°
β angle
89.91
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgI2
Hg
4.00 · 33.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-17.1241
eV
Raw total energy
-17.1241
eV

Electronic Structure

Indirect band gap
1.3707
eV
Direct band gap
1.3707
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_75_spg62

Decomposition

HgI2

Computed at

2025-01-26 04:08:59

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: agm071069004).

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 agm071069004
data_agm071069004
_cell_length_a     4.50261
_cell_length_b     7.53940
_cell_length_c     17.06328
_cell_angle_alpha  90.08986
_cell_angle_beta   89.91329
_cell_angle_gamma  89.86090
_cell_volume       579.24346
_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 0.74573 0.71500 0.17682 1.00000
  Hg2 Hg 0.74696 0.21592 0.32216 1.00000
  Hg3 Hg 0.25427 0.28500 0.82318 1.00000
  Hg4 Hg 0.25304 0.78408 0.67784 1.00000
  I1 I 0.25335 0.16486 0.66616 1.00000
  I2 I 0.24922 0.66586 0.83493 1.00000
  I3 I 0.74665 0.83514 0.33384 1.00000
  I4 I 0.75078 0.33414 0.16507 1.00000
  I5 I 0.24672 0.83848 0.08728 1.00000
  I6 I 0.24624 0.34095 0.41158 1.00000
  I7 I 0.75376 0.65905 0.58842 1.00000
  I8 I 0.75328 0.16152 0.91272 1.00000
Get direct link