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Cs3HS

Alexandria ALEX

Alex-ID: agm070935754 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs3HS
Alex-ID
agm070935754
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,456.65
ų
Cell a
11.3358
Å
Cell b
11.3358
Å
Cell c
11.3358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HS
Cs
12.00 · 60.0%
H
4.00 · 20.0%
S
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.5983
eV/atom
Corrected total energy
-51.7128
eV
Raw total energy
-49.0589
eV

Electronic Structure

Indirect band gap
0.9259
eV
Direct band gap
0.9259
eV
DOS at Fermi level
-0.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

CsH Cs2S

Computed at

2024-08-06 22:05:27.072961

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: agm070935754).

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 agm070935754
data_agm070935754
_cell_length_a     11.33579
_cell_length_b     11.33579
_cell_length_c     11.33579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1456.65059
_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 0.62500 0.21189 0.03811 1.00000
  Cs2 Cs 0.87500 0.78811 0.53811 1.00000
  Cs3 Cs 0.37500 0.71189 0.46189 1.00000
  Cs4 Cs 0.12500 0.28811 0.96189 1.00000
  Cs5 Cs 0.03811 0.62500 0.21189 1.00000
  Cs6 Cs 0.53811 0.87500 0.78811 1.00000
  Cs7 Cs 0.46189 0.37500 0.71189 1.00000
  Cs8 Cs 0.96189 0.12500 0.28811 1.00000
  Cs9 Cs 0.21189 0.03811 0.62500 1.00000
  Cs10 Cs 0.78811 0.53811 0.87500 1.00000
  Cs11 Cs 0.71189 0.46189 0.37500 1.00000
  Cs12 Cs 0.28811 0.96189 0.12500 1.00000
  H1 H 0.12500 0.12500 0.12500 1.00000
  H2 H 0.37500 0.87500 0.62500 1.00000
  H3 H 0.87500 0.62500 0.37500 1.00000
  H4 H 0.62500 0.37500 0.87500 1.00000
  S1 S 0.62500 0.62500 0.62500 1.00000
  S2 S 0.87500 0.37500 0.12500 1.00000
  S3 S 0.37500 0.12500 0.87500 1.00000
  S4 S 0.12500 0.87500 0.37500 1.00000
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