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LiHg2I9

Alexandria ALEX

Alex-ID: agm101689072 · Space group: P1 (#1)

Basic Information

Formula
LiHg2I9
Alex-ID
agm101689072
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
635.57
ų
Cell a
4.6585
Å
Cell b
14.1435
Å
Cell c
12.4095
Å
α angle
125.38
°
β angle
103.97
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg2I9
Li
1.00 · 8.3%
Hg
2.00 · 16.7%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.2987
eV/atom
Corrected total energy
-20.1718
eV
Raw total energy
-20.1718
eV

Electronic Structure

Indirect band gap
1.6213
eV
Direct band gap
1.6663
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_905_spg1

Decomposition

HgI2 I LiI

Computed at

2025-05-20 01:40:43

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: agm101689072).

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 agm101689072
data_agm101689072
_cell_length_a     4.65852
_cell_length_b     14.14353
_cell_length_c     12.40953
_cell_angle_alpha  125.38372
_cell_angle_beta   103.97437
_cell_angle_gamma  73.31355
_cell_volume       635.57473
_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 0.87733 0.70012 0.00852 1.00000
  Hg1 Hg 0.07119 0.52027 0.15696 1.00000
  Hg2 Hg 0.21638 0.19750 0.52783 1.00000
  I1 I 0.36160 0.81433 0.14997 1.00000
  I2 I 0.98743 0.46288 0.90268 1.00000
  I3 I 0.95031 0.68107 0.41035 1.00000
  I4 I 0.67913 0.36519 0.16999 1.00000
  I5 I 0.56892 0.13338 0.95129 1.00000
  I6 I 0.40768 0.34561 0.50988 1.00000
  I7 I 0.40422 0.84339 0.93458 1.00000
  I8 I 0.01865 0.04605 0.53765 1.00000
  I9 I 0.45716 0.89020 0.74030 1.00000
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