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LiIn(HgBr2)2

Alexandria ALEX

Alex-ID: agm004768656 · Space group: I-4 (#82)

Basic Information

Formula
LiIn(HgBr2)2
Alex-ID
agm004768656
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
318.24
ų
Cell a
8.1165
Å
Cell b
8.1086
Å
Cell c
7.5050
Å
α angle
122.71
°
β angle
122.75
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn(HgBr2)2
Li
1.00 · 12.5%
In
1.00 · 12.5%
Hg
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.6974
eV/atom
Corrected total energy
-17.6763
eV
Raw total energy
-17.6763
eV

Electronic Structure

Indirect band gap
2.0206
eV
Direct band gap
2.1168
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

InBr3 LiBr Hg

Computed at

2022-07-16 22:08:50.616558

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: agm004768656).

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 agm004768656
data_agm004768656
_cell_length_a     8.11646
_cell_length_b     8.10864
_cell_length_c     7.50501
_cell_angle_alpha  122.71208
_cell_angle_beta   122.75061
_cell_angle_gamma  90.01471
_cell_volume       318.24460
_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 0.98612 0.48633 0.97260 1.00000
  In1 In 0.73596 0.73592 0.47187 1.00000
  Hg1 Hg 0.48543 0.98551 0.97105 1.00000
  Hg2 Hg 0.23560 0.23545 0.47110 1.00000
  Br1 Br 0.74853 0.63749 0.74932 1.00000
  Br2 Br 0.83441 0.47104 0.19463 1.00000
  Br3 Br 0.36010 0.72320 0.19403 1.00000
  Br4 Br 0.00090 0.11212 0.74950 1.00000
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