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Li2HgS

Alexandria ALEX

Alex-ID: agm002844729 · Space group: I-42d (#122)

Basic Information

Formula
Li2HgS
Alex-ID
agm002844729
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
230.96
ų
Cell a
6.0426
Å
Cell b
6.0426
Å
Cell c
7.6332
Å
α angle
66.68
°
β angle
66.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HgS
S
2.00 · 25.0%
Hg
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
-0.8735
eV/atom
Corrected total energy
-23.6198
eV
Raw total energy
-22.2929
eV

Electronic Structure

Indirect band gap
2.4710
eV
Direct band gap
2.4710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Li2S Hg

Computed at

2017-01-05 06:41:23

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: agm002844729).

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 agm002844729
data_agm002844729
_cell_length_a     6.04261
_cell_length_b     6.04261
_cell_length_c     7.63322
_cell_angle_alpha  66.68351
_cell_angle_beta   66.68351
_cell_angle_gamma  90.00000
_cell_volume       230.95701
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.46922 0.12500 0.25000 1.00000
  Li2 Li 0.28078 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.53078 0.75000 1.00000
  Li4 Li 0.87500 0.71922 0.75000 1.00000
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