Navigation

HEAS Data Platform · Materials Science Database

CsSiHgS3

Alexandria ALEX

Alex-ID: agm005029329 · Space group: C2/m (#12)

Basic Information

Formula
CsSiHgS3
Alex-ID
agm005029329
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.55
ų
Cell a
7.7621
Å
Cell b
7.7621
Å
Cell c
7.9397
Å
α angle
74.98
°
β angle
74.98
°
γ angle
57.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiHgS3
Cs
2.00 · 16.7%
Si
2.00 · 16.7%
Hg
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-1.0243
eV/atom
Corrected total energy
-50.3374
eV
Raw total energy
-46.3567
eV

Electronic Structure

Indirect band gap
1.6910
eV
Direct band gap
1.7632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_8_spg12

Decomposition

Cs2Si2Hg3S8 Cs2Si3HgS8 Cs2SiS3 Hg

Computed at

2022-07-09 21:41:00.299919

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: agm005029329).

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 agm005029329
data_agm005029329
_cell_length_a     7.76205
_cell_length_b     7.76205
_cell_length_c     7.93968
_cell_angle_alpha  74.97729
_cell_angle_beta   74.97729
_cell_angle_gamma  57.77797
_cell_volume       386.54764
_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
  Cs1 Cs 0.68785 0.68785 0.78415 1.00000
  Cs2 Cs 0.31215 0.31215 0.21585 1.00000
  Si1 Si 0.00679 0.00679 0.84674 1.00000
  Si2 Si 0.99321 0.99321 0.15326 1.00000
  Hg1 Hg 0.23817 0.76183 0.50000 1.00000
  Hg2 Hg 0.76183 0.23817 0.50000 1.00000
  S1 S 0.15370 0.15370 0.66714 1.00000
  S2 S 0.16090 0.68343 0.81310 1.00000
  S3 S 0.68343 0.16090 0.81310 1.00000
  S4 S 0.31657 0.83910 0.18690 1.00000
  S5 S 0.83910 0.31657 0.18690 1.00000
  S6 S 0.84630 0.84630 0.33286 1.00000
Get direct link