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SeIO

Alexandria ALEX

Alex-ID: agm005703063 · Space group: P-1 (#2)

Basic Information

Formula
SeIO
Alex-ID
agm005703063
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
212.97
ų
Cell a
4.1919
Å
Cell b
7.5913
Å
Cell c
7.8758
Å
α angle
108.43
°
β angle
84.34
°
γ angle
116.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeIO
Se
2.00 · 33.3%
I
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-22.6536
eV
Raw total energy
-21.2490
eV

Electronic Structure

Indirect band gap
1.0547
eV
Direct band gap
1.2571
eV
DOS at Fermi level
-0.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3995_spg2

Decomposition

SeI3 Se SeO2

Computed at

2023-06-18 07:09:24.774176

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: agm005703063).

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 agm005703063
data_agm005703063
_cell_length_a     4.19186
_cell_length_b     7.59131
_cell_length_c     7.87583
_cell_angle_alpha  108.43390
_cell_angle_beta   84.34353
_cell_angle_gamma  116.26337
_cell_volume       212.96639
_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
  Se1 Se 0.53542 0.22922 0.81342 1.00000
  Se2 Se 0.30405 0.20524 0.42553 1.00000
  I1 I 0.85549 0.49729 0.34298 1.00000
  I2 I 0.98400 0.93717 0.89598 1.00000
  O1 O 0.45953 0.06099 0.48304 1.00000
  O2 O 0.37988 0.37345 0.75592 1.00000
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