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Li(HgBr3)2

Alexandria ALEX

Alex-ID: agm005707707 · Space group: P-3m1 (#164)

Basic Information

Formula
Li(HgBr3)2
Alex-ID
agm005707707
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
414.59
ų
Cell a
7.6739
Å
Cell b
7.8983
Å
Cell c
7.8983
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HgBr3)2
Li
1.00 · 11.1%
Hg
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-16.7167
eV
Raw total energy
-16.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9132
Total magnetisation
0.8071
μB

Additional Information

Prototype ID

AB2C6_1820_spg164

Decomposition

HgBr2 Br LiBr

Computed at

2023-07-08 13:17:30.191747

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: agm005707707).

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 agm005707707
data_agm005707707
_cell_length_a     7.67388
_cell_length_b     7.89832
_cell_length_c     7.89833
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.58715
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.78125 0.33333 0.66667 1.00000
  Hg2 Hg 0.21875 0.66667 0.33333 1.00000
  Br1 Br 0.75494 0.70748 0.85374 1.00000
  Br2 Br 0.75494 0.14626 0.85374 1.00000
  Br3 Br 0.75494 0.14626 0.29252 1.00000
  Br4 Br 0.24506 0.29252 0.14626 1.00000
  Br5 Br 0.24506 0.85374 0.14626 1.00000
  Br6 Br 0.24506 0.85374 0.70748 1.00000
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