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Li4HgS3

Alexandria ALEX

Alex-ID: agm006100503 · Space group: Cc (#9)

Basic Information

Formula
Li4HgS3
Alex-ID
agm006100503
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
321.10
ų
Cell a
6.3694
Å
Cell b
7.2978
Å
Cell c
8.3690
Å
α angle
110.98
°
β angle
90.00
°
γ angle
115.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4HgS3
S
6.00 · 37.5%
Hg
2.00 · 12.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-1.2116
eV/atom
Corrected total energy
-60.1824
eV
Raw total energy
-56.2017
eV

Electronic Structure

Indirect band gap
1.9586
eV
Direct band gap
1.9586
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

HgS Li2S

Computed at

2023-09-28 22:11:24.760549

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: agm006100503).

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 agm006100503
data_agm006100503
_cell_length_a     6.36937
_cell_length_b     7.29777
_cell_length_c     8.36899
_cell_angle_alpha  110.98205
_cell_angle_beta   90.00000
_cell_angle_gamma  115.87384
_cell_volume       321.10227
_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 0.66161 0.33015 0.83804 1.00000
  S2 S 0.66854 0.33015 0.33804 1.00000
  S3 S 0.28994 0.58660 0.58013 1.00000
  S4 S 0.29665 0.58660 0.08012 1.00000
  S5 S 0.94903 0.86946 0.84152 1.00000
  S6 S 0.92043 0.86946 0.34152 1.00000
  Hg1 Hg 0.64287 0.96795 0.76026 1.00000
  Hg2 Hg 0.32508 0.96795 0.26026 1.00000
  Li1 Li 0.27802 0.23037 0.91828 1.00000
  Li2 Li 0.95235 0.23037 0.41828 1.00000
  Li3 Li 0.58570 0.47451 0.63489 1.00000
  Li4 Li 0.88881 0.47451 0.13489 1.00000
  Li5 Li 0.08234 0.58028 0.83038 1.00000
  Li6 Li 0.49795 0.58028 0.33038 1.00000
  Li7 Li 0.02934 0.74042 0.54635 1.00000
  Li8 Li 0.71109 0.74042 0.04635 1.00000
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