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LiHg2Cl9

Alexandria ALEX

Alex-ID: agm101770945 · Space group: P1 (#1)

Basic Information

Formula
LiHg2Cl9
Alex-ID
agm101770945
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.72
ų
Cell a
4.1305
Å
Cell b
10.8582
Å
Cell c
9.5803
Å
α angle
113.38
°
β angle
93.03
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg2Cl9
Li
1.00 · 8.3%
Hg
2.00 · 16.7%
Cl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.0168
eV/atom
Corrected total energy
-26.1215
eV
Raw total energy
-26.1215
eV

Electronic Structure

Indirect band gap
2.3486
eV
Direct band gap
2.3540
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1336
μB

Additional Information

Prototype ID

AB2C9_917_spg1

Decomposition

HgCl4 LiCl

Computed at

2025-05-23 19:02:34

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: agm101770945).

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 agm101770945
data_agm101770945
_cell_length_a     4.13047
_cell_length_b     10.85822
_cell_length_c     9.58031
_cell_angle_alpha  113.37569
_cell_angle_beta   93.03060
_cell_angle_gamma  94.26750
_cell_volume       391.71665
_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 0.49709 0.74119 0.08098 1.00000
  Hg1 Hg 0.84339 0.38589 0.65315 1.00000
  Hg2 Hg 0.08721 0.51911 0.24077 1.00000
  Cl1 Cl 0.64380 0.12914 0.25351 1.00000
  Cl2 Cl 0.20942 0.50521 0.56068 1.00000
  Cl3 Cl 0.96130 0.63075 0.98723 1.00000
  Cl4 Cl 0.18812 0.83927 0.88814 1.00000
  Cl5 Cl 0.37053 0.98443 0.82185 1.00000
  Cl6 Cl 0.56704 0.96758 0.31064 1.00000
  Cl7 Cl 0.67200 0.33944 0.14073 1.00000
  Cl8 Cl 0.50581 0.70115 0.34226 1.00000
  Cl9 Cl 0.45429 0.25684 0.72004 1.00000
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