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Cs2Sn2Hg3S8

Alexandria ALEX

Alex-ID: agm009188286 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Cs2Sn2Hg3S8
Alex-ID
agm009188286
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
500.86
ų
Cell a
6.9508
Å
Cell b
6.9508
Å
Cell c
10.5728
Å
α angle
83.98
°
β angle
96.02
°
γ angle
98.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn2Hg3S8
Cs
2.00 · 13.3%
Sn
2.00 · 13.3%
Hg
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8807
eV/atom
Corrected total energy
-57.0307
eV
Raw total energy
-51.7230
eV

Electronic Structure

Indirect band gap
1.6531
eV
Direct band gap
1.7472
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_44_spg2

Decomposition

Cs2Sn2Hg3S8

Computed at

2025-03-09 08:51:21

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: agm009188286).

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 agm009188286
data_agm009188286
_cell_length_a     6.95083
_cell_length_b     6.95083
_cell_length_c     10.57283
_cell_angle_alpha  83.98187
_cell_angle_beta   96.01813
_cell_angle_gamma  98.07257
_cell_volume       500.85628
_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 0.05336 0.63976 0.23090 1.00000
  Cs2 Cs 0.63976 0.05336 0.76910 1.00000
  Sn1 Sn 0.11120 0.56771 0.71386 1.00000
  Sn2 Sn 0.56771 0.11120 0.28614 1.00000
  Hg1 Hg 0.45441 0.45441 0.00000 1.00000
  Hg2 Hg 0.15470 0.15470 0.50000 1.00000
  Hg3 Hg 0.65485 0.65485 0.50000 1.00000
  S1 S 0.68779 0.24474 0.07839 1.00000
  S2 S 0.24474 0.68779 0.92161 1.00000
  S3 S 0.17201 0.22987 0.72619 1.00000
  S4 S 0.22987 0.17201 0.27381 1.00000
  S5 S 0.58998 0.76323 0.27695 1.00000
  S6 S 0.76677 0.24993 0.45774 1.00000
  S7 S 0.24993 0.76677 0.54226 1.00000
  S8 S 0.76323 0.58998 0.72305 1.00000
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