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Cs2H2S

Alexandria ALEX

Alex-ID: agm007288975 · Space group: C2/c (#15)

Basic Information

Formula
Cs2H2S
Alex-ID
agm007288975
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.86
ų
Cell a
5.8485
Å
Cell b
5.8485
Å
Cell c
10.1193
Å
α angle
71.88
°
β angle
71.88
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H2S
Cs
4.00 · 40.0%
H
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.7946
eV/atom
Corrected total energy
-32.5854
eV
Raw total energy
-31.2585
eV

Electronic Structure

Indirect band gap
2.7561
eV
Direct band gap
3.0104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1224_spg15

Decomposition

Cs2H2S

Computed at

2024-08-26 05:14:05.442470

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: agm007288975).

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 agm007288975
data_agm007288975
_cell_length_a     5.84855
_cell_length_b     5.84855
_cell_length_c     10.11934
_cell_angle_alpha  71.87826
_cell_angle_beta   71.87826
_cell_angle_gamma  59.27936
_cell_volume       277.85659
_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 0.86383 0.38685 0.87437 1.00000
  Cs2 Cs 0.38685 0.86383 0.37437 1.00000
  Cs3 Cs 0.13617 0.61315 0.12563 1.00000
  Cs4 Cs 0.61315 0.13617 0.62563 1.00000
  H1 H 0.97725 0.57199 0.47968 1.00000
  H2 H 0.42801 0.02275 0.02032 1.00000
  H3 H 0.02275 0.42801 0.52032 1.00000
  H4 H 0.57199 0.97725 0.97968 1.00000
  S1 S 0.77153 0.22847 0.25000 1.00000
  S2 S 0.22847 0.77153 0.75000 1.00000
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