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Cs2Hg3S4

Alexandria ALEX

Alex-ID: agm005665076 · Space group: C2/c (#15)

Basic Information

Formula
Cs2Hg3S4
Alex-ID
agm005665076
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
574.53
ų
Cell a
6.7941
Å
Cell b
10.0552
Å
Cell c
10.0552
Å
α angle
94.94
°
β angle
68.45
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3S4
Cs
4.00 · 22.2%
Hg
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.7972
eV/atom
Corrected total energy
-52.9605
eV
Raw total energy
-47.6529
eV

Electronic Structure

Indirect band gap
1.3542
eV
Direct band gap
1.3542
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1291_spg15

Decomposition

Cs2Hg3S4

Computed at

2023-06-29 04:10:51.032848

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: agm005665076).

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 agm005665076
data_agm005665076
_cell_length_a     6.79407
_cell_length_b     10.05517
_cell_length_c     10.05516
_cell_angle_alpha  94.94372
_cell_angle_beta   68.45184
_cell_angle_gamma  68.45179
_cell_volume       574.52851
_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 0.12755 0.14053 0.61655 1.00000
  Cs2 Cs 0.37245 0.38345 0.85947 1.00000
  Cs3 Cs 0.87245 0.85947 0.38345 1.00000
  Cs4 Cs 0.62755 0.61655 0.14053 1.00000
  Hg1 Hg 0.51216 0.18982 0.16172 1.00000
  Hg2 Hg 0.98784 0.83828 0.81018 1.00000
  Hg3 Hg 0.48784 0.81018 0.83828 1.00000
  Hg4 Hg 0.01216 0.16172 0.18982 1.00000
  Hg5 Hg 0.25000 0.50109 0.49891 1.00000
  Hg6 Hg 0.75000 0.49891 0.50109 1.00000
  S1 S 0.34533 0.01706 0.23785 1.00000
  S2 S 0.15467 0.76215 0.98294 1.00000
  S3 S 0.65467 0.98294 0.76215 1.00000
  S4 S 0.84533 0.23785 0.01706 1.00000
  S5 S 0.63442 0.27647 0.47206 1.00000
  S6 S 0.86558 0.52794 0.72353 1.00000
  S7 S 0.36558 0.72353 0.52794 1.00000
  S8 S 0.13442 0.47206 0.27647 1.00000
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