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In2Hg3I2

Alexandria ALEX

Alex-ID: agm098562587 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg3I2
Alex-ID
agm098562587
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.78
ų
Cell a
4.8593
Å
Cell b
6.7892
Å
Cell c
8.1816
Å
α angle
83.00
°
β angle
90.00
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg3I2
In
2.00 · 28.6%
Hg
3.00 · 42.9%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.2084
eV/atom
Corrected total energy
-11.1813
eV
Raw total energy
-11.1813
eV

Electronic Structure

Indirect band gap
0.3837
eV
Direct band gap
1.1510
eV
DOS at Fermi level
0.0581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Hg InI

Computed at

2025-06-12 07:22:18

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: agm098562587).

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 agm098562587
data_agm098562587
_cell_length_a     4.85932
_cell_length_b     6.78922
_cell_length_c     8.18158
_cell_angle_alpha  82.99910
_cell_angle_beta   89.99538
_cell_angle_gamma  68.97006
_cell_volume       249.78379
_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
  In1 In 0.88411 0.23440 0.37104 1.00000
  In2 In 0.11566 0.76596 0.62898 1.00000
  Hg1 Hg 0.32197 0.35674 0.10332 1.00000
  Hg2 Hg 0.67827 0.64286 0.89662 1.00000
  Hg3 Hg 0.00009 0.99988 0.00004 1.00000
  I1 I 0.37378 0.25336 0.64805 1.00000
  I2 I 0.62613 0.74682 0.35195 1.00000
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