Navigation

HEAS Data Platform · Materials Science Database

CsHSO4

Alexandria ALEX

Alex-ID: agm007654946 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
CsHSO4
Alex-ID
agm007654946
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
496.16
ų
Cell a
4.6010
Å
Cell b
7.8885
Å
Cell c
13.6704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSO4
Cs
4.00 · 14.3%
H
4.00 · 14.3%
S
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.0846
eV/atom
Corrected total energy
-170.5957
eV
Raw total energy
-156.7052
eV

Electronic Structure

Indirect band gap
5.3618
eV
Direct band gap
5.3712
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1865
μB

Additional Information

Prototype ID

ABCD4_177_spg19

Decomposition

CsHSO4

Computed at

2024-08-25 00:11:57.402020

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: agm007654946).

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 agm007654946
data_agm007654946
_cell_length_a     4.60096
_cell_length_b     7.88855
_cell_length_c     13.67037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.16399
_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 0.82131 0.45863 0.87413 1.00000
  Cs2 Cs 0.17869 0.95863 0.62587 1.00000
  Cs3 Cs 0.67869 0.54137 0.37413 1.00000
  Cs4 Cs 0.32131 0.04137 0.12587 1.00000
  H1 H 0.30894 0.85741 0.88602 1.00000
  H2 H 0.69106 0.35741 0.61398 1.00000
  H3 H 0.19106 0.14259 0.38602 1.00000
  H4 H 0.80894 0.64259 0.11398 1.00000
  S1 S 0.75095 0.96696 0.87631 1.00000
  S2 S 0.24905 0.46696 0.62369 1.00000
  S3 S 0.74905 0.03304 0.37631 1.00000
  S4 S 0.25095 0.53304 0.12369 1.00000
  O1 O 0.62359 0.06036 0.79435 1.00000
  O2 O 0.37641 0.56036 0.70565 1.00000
  O3 O 0.87641 0.93964 0.29435 1.00000
  O4 O 0.12359 0.43964 0.20565 1.00000
  O5 O 0.83304 0.07359 0.95965 1.00000
  O6 O 0.16696 0.57359 0.54035 1.00000
  O7 O 0.66696 0.92641 0.45965 1.00000
  O8 O 0.33304 0.42641 0.04035 1.00000
  O9 O 0.99192 0.85420 0.84472 1.00000
  O10 O 0.00808 0.35420 0.65528 1.00000
  O11 O 0.50808 0.14580 0.34472 1.00000
  O12 O 0.49192 0.64580 0.15528 1.00000
  O13 O 0.51034 0.83840 0.91630 1.00000
  O14 O 0.48966 0.33840 0.58370 1.00000
  O15 O 0.98966 0.16160 0.41630 1.00000
  O16 O 0.01034 0.66160 0.08370 1.00000
Get direct link