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In2HgI3

Alexandria ALEX

Alex-ID: agm005678015 · Space group: Ibam (#72)

Basic Information

Formula
In2HgI3
Alex-ID
agm005678015
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
453.61
ų
Cell a
7.9972
Å
Cell b
8.5131
Å
Cell c
8.8600
Å
α angle
118.71
°
β angle
116.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2HgI3
In
4.00 · 33.3%
Hg
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-24.7408
eV
Raw total energy
-24.7408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_353_spg72

Decomposition

InI2 Hg InI

Computed at

2023-08-18 08:40:03.158978

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: agm005678015).

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 agm005678015
data_agm005678015
_cell_length_a     7.99721
_cell_length_b     8.51306
_cell_length_c     8.86004
_cell_angle_alpha  118.71247
_cell_angle_beta   116.82733
_cell_angle_gamma  90.00054
_cell_volume       453.61218
_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 0.41023 0.67526 0.82046 1.00000
  In2 In 0.58977 0.32474 0.17954 1.00000
  In3 In 0.08977 0.85480 0.17954 1.00000
  In4 In 0.91023 0.14520 0.82046 1.00000
  Hg1 Hg 0.25000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.00000 0.00000 1.00000
  I1 I 0.75000 0.50000 0.00000 1.00000
  I2 I 0.25000 0.50000 0.00000 1.00000
  I3 I 0.70656 0.05277 0.41312 1.00000
  I4 I 0.20656 0.36035 0.41312 1.00000
  I5 I 0.79344 0.63965 0.58688 1.00000
  I6 I 0.29344 0.94723 0.58688 1.00000
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