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Os(SeO3)2

Alexandria ALEX

Alex-ID: agm084775868 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Os(SeO3)2
Alex-ID
agm084775868
Elements
3
Sites
36
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
540.90
ų
Cell a
8.1478
Å
Cell b
8.1478
Å
Cell c
8.1478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(SeO3)2
Os
4.00 · 11.1%
Se
8.00 · 22.2%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-1.1810
eV/atom
Corrected total energy
-234.3559
eV
Raw total energy
-217.5010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9698
Total magnetisation
8.0691
μB

Additional Information

Prototype ID

AB2C6_611_spg14

Decomposition

OsO3 SeO2 Se

Computed at

2025-03-03 05:07:07

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: agm084775868).

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 agm084775868
data_agm084775868
_cell_length_a     8.14779
_cell_length_b     8.14779
_cell_length_c     8.14779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.90287
_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
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.63930 0.63930 0.63930 1.00000
  Se2 Se 0.36070 0.36070 0.36070 1.00000
  Se3 Se 0.86070 0.36070 0.13930 1.00000
  Se4 Se 0.13930 0.63930 0.86070 1.00000
  Se5 Se 0.13930 0.86070 0.36070 1.00000
  Se6 Se 0.86070 0.13930 0.63930 1.00000
  Se7 Se 0.36070 0.13930 0.86070 1.00000
  Se8 Se 0.63930 0.86070 0.13930 1.00000
  O1 O 0.67186 0.58594 0.84555 1.00000
  O2 O 0.32814 0.41406 0.15445 1.00000
  O3 O 0.82814 0.41406 0.34555 1.00000
  O4 O 0.17186 0.58594 0.65445 1.00000
  O5 O 0.17186 0.91406 0.15445 1.00000
  O6 O 0.82814 0.08594 0.84555 1.00000
  O7 O 0.32814 0.08594 0.65445 1.00000
  O8 O 0.67186 0.91406 0.34555 1.00000
  O9 O 0.84555 0.67186 0.58594 1.00000
  O10 O 0.15445 0.32814 0.41406 1.00000
  O11 O 0.34555 0.82814 0.41406 1.00000
  O12 O 0.65445 0.17186 0.58594 1.00000
  O13 O 0.15445 0.17186 0.91406 1.00000
  O14 O 0.84555 0.82814 0.08594 1.00000
  O15 O 0.65445 0.32814 0.08594 1.00000
  O16 O 0.34555 0.67186 0.91406 1.00000
  O17 O 0.58594 0.84555 0.67186 1.00000
  O18 O 0.41406 0.15445 0.32814 1.00000
  O19 O 0.41406 0.34555 0.82814 1.00000
  O20 O 0.58594 0.65445 0.17186 1.00000
  O21 O 0.91406 0.15445 0.17186 1.00000
  O22 O 0.08594 0.84555 0.82814 1.00000
  O23 O 0.08594 0.65445 0.32814 1.00000
  O24 O 0.91406 0.34555 0.67186 1.00000
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