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CsNaH4SeO5

Alexandria ALEX

Alex-ID: agm002216613 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsNaH4SeO5
Alex-ID
agm002216613
Elements
5
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.98
ų
Cell a
4.7120
Å
Cell b
6.2923
Å
Cell c
7.2797
Å
α angle
116.85
°
β angle
101.01
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaH4SeO5
Cs
1.00 · 8.3%
Na
1.00 · 8.3%
O
5.00 · 41.7%
Se
1.00 · 8.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.5864
eV/atom
Corrected total energy
-62.4528
eV
Raw total energy
-58.9413
eV

Electronic Structure

Indirect band gap
4.3086
eV
Direct band gap
4.6205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E5_1_spg1

Decomposition

Cs2SeO3 Na2SeO3 H2O

Computed at

2018-11-29 13:21:25

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: agm002216613).

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 agm002216613
data_agm002216613
_cell_length_a     4.71204
_cell_length_b     6.29229
_cell_length_c     7.27969
_cell_angle_alpha  116.84837
_cell_angle_beta   101.01120
_cell_angle_gamma  90.32921
_cell_volume       187.98163
_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 0.07002 0.99648 0.03118 1.00000
  Na1 Na 0.38713 0.32604 0.65761 1.00000
  O1 O 0.56935 0.55224 0.00670 1.00000
  O2 O 0.08209 0.98951 0.56211 1.00000
  O3 O 0.07991 0.56391 0.56780 1.00000
  O4 O 0.67091 0.19208 0.39842 1.00000
  O5 O 0.12189 0.58120 0.20509 1.00000
  Se1 Se 0.24944 0.72906 0.47644 1.00000
  H1 H 0.80059 0.08935 0.44194 1.00000
  H2 H 0.80521 0.34110 0.44667 1.00000
  H3 H 0.42148 0.56482 0.09215 1.00000
  H4 H 0.76580 0.56520 0.09585 1.00000
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