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CsHSeO4

Alexandria ALEX

Alex-ID: agm007654976 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsHSeO4
Alex-ID
agm007654976
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
405.98
ų
Cell a
4.7656
Å
Cell b
8.1480
Å
Cell c
11.4176
Å
α angle
110.76
°
β angle
101.19
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSeO4
Cs
3.00 · 14.3%
H
3.00 · 14.3%
Se
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5412
eV/atom
Corrected total energy
-114.6230
eV
Raw total energy
-106.1955
eV

Electronic Structure

Indirect band gap
3.6620
eV
Direct band gap
3.6620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1377
μB

Additional Information

Prototype ID

ABCD4_178_spg1

Decomposition

CsHSeO4

Computed at

2024-09-26 08:25:52.169848

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: agm007654976).

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 agm007654976
data_agm007654976
_cell_length_a     4.76563
_cell_length_b     8.14797
_cell_length_c     11.41763
_cell_angle_alpha  110.75820
_cell_angle_beta   101.18613
_cell_angle_gamma  89.17637
_cell_volume       405.97712
_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 0.99908 0.49539 0.00018 1.00000
  Cs2 Cs 0.42429 0.91491 0.66810 1.00000
  Cs3 Cs 0.57855 0.24850 0.33145 1.00000
  H1 H 0.45012 0.89224 0.00724 1.00000
  H2 H 0.86327 0.53592 0.68352 1.00000
  H3 H 0.13426 0.85339 0.31653 1.00000
  Se1 Se 0.99062 0.00560 0.99769 1.00000
  Se2 Se 0.30357 0.40763 0.66621 1.00000
  Se3 Se 0.69823 0.74258 0.33373 1.00000
  O1 O 0.71443 0.85619 0.94665 1.00000
  O2 O 0.28118 0.89686 0.05358 1.00000
  O3 O 0.06373 0.05806 0.87922 1.00000
  O4 O 0.95511 0.17866 0.12329 1.00000
  O5 O 0.53785 0.51031 0.61960 1.00000
  O6 O 0.45900 0.89239 0.37968 1.00000
  O7 O 0.11275 0.24823 0.54385 1.00000
  O8 O 0.89262 0.70451 0.45667 1.00000
  O9 O 0.07314 0.57374 0.73036 1.00000
  O10 O 0.92360 0.84391 0.26924 1.00000
  O11 O 0.45423 0.34776 0.78675 1.00000
  O12 O 0.55247 0.56363 0.21367 1.00000
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