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Li2In2HgCl6

Alexandria ALEX

Alex-ID: agm004576280 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2In2HgCl6
Alex-ID
agm004576280
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.02
ų
Cell a
6.9676
Å
Cell b
6.4150
Å
Cell c
9.6975
Å
α angle
110.75
°
β angle
82.57
°
γ angle
69.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In2HgCl6
Li
2.00 · 18.2%
In
2.00 · 18.2%
Hg
1.00 · 9.1%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.4680
eV/atom
Corrected total energy
-33.3989
eV
Raw total energy
-33.3989
eV

Electronic Structure

Indirect band gap
2.2520
eV
Direct band gap
2.3615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_242_spg2

Decomposition

InCl2 LiCl Hg

Computed at

2022-06-24 02:44:25.051557

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: agm004576280).

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 agm004576280
data_agm004576280
_cell_length_a     6.96757
_cell_length_b     6.41505
_cell_length_c     9.69751
_cell_angle_alpha  110.75264
_cell_angle_beta   82.57379
_cell_angle_gamma  69.37741
_cell_volume       363.02224
_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
  Li1 Li 0.82434 0.30182 0.63941 1.00000
  Li2 Li 0.17566 0.69818 0.36059 1.00000
  In1 In 0.09239 0.80414 0.85263 1.00000
  In2 In 0.90761 0.19586 0.14737 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.48162 0.65493 0.76078 1.00000
  Cl2 Cl 0.97166 0.56279 0.19649 1.00000
  Cl3 Cl 0.96891 0.88204 0.63536 1.00000
  Cl4 Cl 0.02834 0.43721 0.80351 1.00000
  Cl5 Cl 0.03109 0.11796 0.36464 1.00000
  Cl6 Cl 0.51838 0.34507 0.23922 1.00000
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