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CsHSe2O7

Alexandria ALEX

Alex-ID: agm006785752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsHSe2O7
Alex-ID
agm006785752
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.31
ų
Cell a
5.8638
Å
Cell b
8.3577
Å
Cell c
9.1942
Å
α angle
91.23
°
β angle
101.91
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSe2O7
Cs
2.00 · 9.1%
H
2.00 · 9.1%
Se
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.3312
eV/atom
Corrected total energy
-120.8554
eV
Raw total energy
-111.0234
eV

Electronic Structure

Indirect band gap
3.0234
eV
Direct band gap
3.0234
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0706
μB

Additional Information

Prototype ID

ABC2D7_247_spg2

Decomposition

CsHSeO4 CsH3(SeO4)2 CsO12 SeO2

Computed at

2024-05-02 23:51:29.887912

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: agm006785752).

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 agm006785752
data_agm006785752
_cell_length_a     5.86382
_cell_length_b     8.35773
_cell_length_c     9.19416
_cell_angle_alpha  91.22575
_cell_angle_beta   101.91040
_cell_angle_gamma  107.29121
_cell_volume       419.30975
_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 0.81052 0.19943 0.87584 1.00000
  Cs2 Cs 0.18948 0.80057 0.12416 1.00000
  H1 H 0.18465 0.38693 0.35090 1.00000
  H2 H 0.81535 0.61307 0.64910 1.00000
  Se1 Se 0.49893 0.35844 0.18020 1.00000
  Se2 Se 0.50107 0.64156 0.81980 1.00000
  Se3 Se 0.84045 0.18301 0.39379 1.00000
  Se4 Se 0.15955 0.81699 0.60621 1.00000
  O1 O 0.60166 0.28296 0.36472 1.00000
  O2 O 0.39834 0.71704 0.63528 1.00000
  O3 O 0.81876 0.07799 0.23707 1.00000
  O4 O 0.18124 0.92201 0.76293 1.00000
  O5 O 0.80449 0.09162 0.54492 1.00000
  O6 O 0.19551 0.90838 0.45508 1.00000
  O7 O 0.10775 0.35083 0.44230 1.00000
  O8 O 0.89225 0.64917 0.55770 1.00000
  O9 O 0.32526 0.46301 0.23392 1.00000
  O10 O 0.67474 0.53699 0.76608 1.00000
  O11 O 0.74611 0.47475 0.13236 1.00000
  O12 O 0.25389 0.52525 0.86764 1.00000
  O13 O 0.34408 0.18872 0.06723 1.00000
  O14 O 0.65592 0.81128 0.93277 1.00000
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