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CsHSO4

Alexandria ALEX

Alex-ID: agm007654974 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsHSO4
Alex-ID
agm007654974
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.96
ų
Cell a
4.6209
Å
Cell b
7.8754
Å
Cell c
11.0448
Å
α angle
70.41
°
β angle
101.31
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSO4
Cs
3.00 · 14.3%
H
3.00 · 14.3%
S
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.0835
eV/atom
Corrected total energy
-127.9219
eV
Raw total energy
-117.5041
eV

Electronic Structure

Indirect band gap
5.3836
eV
Direct band gap
5.3836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

ABCD4_178_spg1

Decomposition

CsHSO4

Computed at

2024-10-23 11:12:51.552461

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: agm007654974).

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 agm007654974
data_agm007654974
_cell_length_a     4.62089
_cell_length_b     7.87540
_cell_length_c     11.04477
_cell_angle_alpha  70.41142
_cell_angle_beta   101.31156
_cell_angle_gamma  91.43462
_cell_volume       370.95528
_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 0.99943 0.50082 0.99991 1.00000
  Cs2 Cs 0.58025 0.91345 0.33232 1.00000
  Cs3 Cs 0.41822 0.24633 0.66710 1.00000
  H1 H 0.55877 0.90893 0.99142 1.00000
  H2 H 0.12656 0.52214 0.32154 1.00000
  H3 H 0.87710 0.84151 0.68219 1.00000
  S1 S 0.01151 0.01217 0.00157 1.00000
  S2 S 0.68865 0.40625 0.33311 1.00000
  S3 S 0.30517 0.73924 0.66704 1.00000
  O1 O 0.26677 0.88082 0.04361 1.00000
  O2 O 0.74181 0.90532 0.95231 1.00000
  O3 O 0.94362 0.05867 0.11107 1.00000
  O4 O 0.04052 0.16956 0.88771 1.00000
  O5 O 0.46868 0.49760 0.37486 1.00000
  O6 O 0.53490 0.87040 0.62777 1.00000
  O7 O 0.85919 0.26100 0.44297 1.00000
  O8 O 0.12568 0.70098 0.55527 1.00000
  O9 O 0.90913 0.56132 0.28189 1.00000
  O10 O 0.09682 0.84300 0.72149 1.00000
  O11 O 0.55711 0.35289 0.22003 1.00000
  O12 O 0.42799 0.57801 0.77756 1.00000
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