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Cs2SeO3

Alexandria ALEX

Alex-ID: agm005698882 · Space group: P-1 (#2)

Basic Information

Formula
Cs2SeO3
Alex-ID
agm005698882
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.18
ų
Cell a
6.5090
Å
Cell b
7.3863
Å
Cell c
8.2175
Å
α angle
94.51
°
β angle
110.91
°
γ angle
117.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SeO3
Cs
4.00 · 33.3%
Se
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.7660
eV/atom
Corrected total energy
-61.3487
eV
Raw total energy
-57.1350
eV

Electronic Structure

Indirect band gap
3.9649
eV
Direct band gap
4.0569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_25_spg15

Decomposition

Cs2SeO3

Computed at

2023-08-24 02:40:43.355623

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: agm005698882).

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 agm005698882
data_agm005698882
_cell_length_a     6.50904
_cell_length_b     7.38633
_cell_length_c     8.21755
_cell_angle_alpha  94.51167
_cell_angle_beta   110.90866
_cell_angle_gamma  117.95448
_cell_volume       311.18490
_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 0.61858 0.93923 0.24961 1.00000
  Cs2 Cs 0.38142 0.06077 0.75039 1.00000
  Cs3 Cs 0.74328 0.68855 0.79215 1.00000
  Cs4 Cs 0.25672 0.31145 0.20785 1.00000
  Se1 Se 0.97458 0.63368 0.30313 1.00000
  Se2 Se 0.02542 0.36632 0.69687 1.00000
  O1 O 0.82077 0.67303 0.42330 1.00000
  O2 O 0.17923 0.32697 0.57670 1.00000
  O3 O 0.73630 0.39695 0.12901 1.00000
  O4 O 0.96121 0.16130 0.79831 1.00000
  O5 O 0.26370 0.60305 0.87099 1.00000
  O6 O 0.03879 0.83870 0.20169 1.00000
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