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CsHSeO3

Alexandria ALEX

Alex-ID: agm007647189 · Space group: P-1 (#2)

Basic Information

Formula
CsHSeO3
Alex-ID
agm007647189
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.83
ų
Cell a
6.3688
Å
Cell b
6.2697
Å
Cell c
7.5730
Å
α angle
114.83
°
β angle
108.07
°
γ angle
87.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSeO3
Cs
2.00 · 16.7%
H
2.00 · 16.7%
Se
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.5849
eV/atom
Corrected total energy
-63.9417
eV
Raw total energy
-59.7279
eV

Electronic Structure

Indirect band gap
4.3940
eV
Direct band gap
4.4564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_993_spg2

Decomposition

CsHSeO3

Computed at

2024-04-07 09:52:09

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: agm007647189).

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 agm007647189
data_agm007647189
_cell_length_a     6.36877
_cell_length_b     6.26968
_cell_length_c     7.57298
_cell_angle_alpha  114.82947
_cell_angle_beta   108.07163
_cell_angle_gamma  87.00770
_cell_volume       259.82956
_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 0.85469 0.61616 0.24476 1.00000
  Cs2 Cs 0.14531 0.38384 0.75524 1.00000
  H1 H 0.89513 0.05154 0.12894 1.00000
  H2 H 0.10487 0.94846 0.87106 1.00000
  Se1 Se 0.34186 0.06338 0.22164 1.00000
  Se2 Se 0.65814 0.93662 0.77836 1.00000
  O1 O 0.74123 0.96040 0.04041 1.00000
  O2 O 0.25877 0.03960 0.95959 1.00000
  O3 O 0.31739 0.78173 0.18929 1.00000
  O4 O 0.68261 0.21827 0.81071 1.00000
  O5 O 0.11872 0.18852 0.29603 1.00000
  O6 O 0.88128 0.81148 0.70397 1.00000
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