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Li(HgS)5

Alexandria ALEX

Alex-ID: agm003673389 · Space group: C2/m (#12)

Basic Information

Formula
Li(HgS)5
Alex-ID
agm003673389
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.95
ų
Cell a
5.6759
Å
Cell b
7.0340
Å
Cell c
7.7756
Å
α angle
110.72
°
β angle
90.00
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HgS)5
Li
1.00 · 9.1%
Hg
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.4065
eV/atom
Corrected total energy
-28.8272
eV
Raw total energy
-25.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

HgS Li2S Hg

Computed at

2022-04-09 14:30:51.355864

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: agm003673389).

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 agm003673389
data_agm003673389
_cell_length_a     5.67589
_cell_length_b     7.03405
_cell_length_c     7.77562
_cell_angle_alpha  110.72498
_cell_angle_beta   90.00000
_cell_angle_gamma  113.79455
_cell_volume       261.94539
_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 0.68638 0.37276 0.31497 1.00000
  Hg2 Hg 0.64273 0.28545 0.82391 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.35727 0.71455 0.17609 1.00000
  Hg5 Hg 0.31362 0.62724 0.68503 1.00000
  S1 S 0.87017 0.74034 0.18573 1.00000
  S2 S 0.79358 0.58716 0.67428 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.20642 0.41284 0.32572 1.00000
  S5 S 0.12983 0.25966 0.81427 1.00000
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