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Cs(Hg3S)2

Alexandria ALEX

Alex-ID: agm097076339 · Space group: Cm (#8)

Basic Information

Formula
Cs(Hg3S)2
Alex-ID
agm097076339
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
303.35
ų
Cell a
4.7439
Å
Cell b
5.0985
Å
Cell c
12.7880
Å
α angle
86.23
°
β angle
79.41
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Hg3S)2
Cs
1.00 · 11.1%
Hg
6.00 · 66.7%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-13.8037
eV
Raw total energy
-12.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4271_spg10

Decomposition

Cs2Hg3S4 Hg

Computed at

2025-04-07 07:40:05

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: agm097076339).

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 agm097076339
data_agm097076339
_cell_length_a     4.74390
_cell_length_b     5.09853
_cell_length_c     12.78799
_cell_angle_alpha  86.22655
_cell_angle_beta   79.40841
_cell_angle_gamma  89.98127
_cell_volume       303.35133
_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 0.66461 0.39359 0.64431 1.00000
  Hg1 Hg 0.45635 0.54154 0.05937 1.00000
  Hg2 Hg 0.28748 0.57911 0.39764 1.00000
  Hg3 Hg 0.02632 0.39801 0.91887 1.00000
  Hg4 Hg 0.87843 0.69236 0.21493 1.00000
  Hg5 Hg 0.52994 0.01553 0.91178 1.00000
  Hg6 Hg 0.36695 0.10967 0.23793 1.00000
  S1 S 0.10350 0.86634 0.76481 1.00000
  S2 S 0.18642 0.90386 0.60037 1.00000
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