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InHgCl2

Alexandria ALEX

Alex-ID: agm005697993 · Space group: Imma (#74)

Basic Information

Formula
InHgCl2
Alex-ID
agm005697993
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
549.30
ų
Cell a
7.4582
Å
Cell b
3.6221
Å
Cell c
20.3339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHgCl2
In
4.00 · 25.0%
Hg
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.8873
eV/atom
Corrected total energy
-36.7494
eV
Raw total energy
-36.7494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.1763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9094_spg74

Decomposition

InCl2 Hg

Computed at

2023-07-12 00:01:08.101426

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: agm005697993).

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 agm005697993
data_agm005697993
_cell_length_a     7.45816
_cell_length_b     3.62206
_cell_length_c     20.33390
_cell_angle_alpha  89.99924
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00000
_cell_volume       549.29802
_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 0.99992 0.24991 0.63560 1.00000
  In2 In 0.00008 0.75009 0.36440 1.00000
  In3 In 0.49992 0.25009 0.86440 1.00000
  In4 In 0.50008 0.74991 0.13560 1.00000
  Hg1 Hg 0.25005 0.74846 0.24997 1.00000
  Hg2 Hg 0.74995 0.25154 0.75003 1.00000
  Hg3 Hg 0.75005 0.75154 0.25003 1.00000
  Hg4 Hg 0.24995 0.24846 0.74997 1.00000
  Cl1 Cl 0.72411 0.75058 0.91045 1.00000
  Cl2 Cl 0.27589 0.24942 0.08955 1.00000
  Cl3 Cl 0.22411 0.74942 0.58955 1.00000
  Cl4 Cl 0.77589 0.25058 0.41045 1.00000
  Cl5 Cl 0.72432 0.25043 0.08962 1.00000
  Cl6 Cl 0.27568 0.74957 0.91038 1.00000
  Cl7 Cl 0.22432 0.24957 0.41038 1.00000
  Cl8 Cl 0.77568 0.75043 0.58962 1.00000
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