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Ru(SeO3)2

Alexandria ALEX

Alex-ID: agm015780271 · Space group: P2_1/c (#14)

Basic Information

Formula
Ru(SeO3)2
Alex-ID
agm015780271
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
265.50
ų
Cell a
5.1684
Å
Cell b
6.3188
Å
Cell c
9.4751
Å
α angle
90.00
°
β angle
120.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru(SeO3)2
Ru
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.2037
eV/atom
Corrected total energy
-113.6799
eV
Raw total energy
-105.2524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
7.7692
Total magnetisation
4.0185
μB

Additional Information

Prototype ID

AB2C6_404_spg1

Decomposition

SeO2 RuO2

Computed at

2024-12-23 04:39:37

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: agm015780271).

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 agm015780271
data_agm015780271
_cell_length_a     5.16843
_cell_length_b     6.31876
_cell_length_c     9.47514
_cell_angle_alpha  90.00000
_cell_angle_beta   120.90785
_cell_angle_gamma  90.00000
_cell_volume       265.49765
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.76717 0.53294 0.74566 1.00000
  Se2 Se 0.23283 0.03294 0.75434 1.00000
  Se3 Se 0.76717 0.96706 0.24566 1.00000
  Se4 Se 0.23283 0.46706 0.25434 1.00000
  O1 O 0.49814 0.89918 0.29771 1.00000
  O2 O 0.70146 0.71999 0.59721 1.00000
  O3 O 0.09904 0.64002 0.91578 1.00000
  O4 O 0.90096 0.14002 0.58422 1.00000
  O5 O 0.29854 0.21999 0.90279 1.00000
  O6 O 0.50186 0.39918 0.20229 1.00000
  O7 O 0.50186 0.10082 0.70229 1.00000
  O8 O 0.29854 0.28001 0.40279 1.00000
  O9 O 0.90096 0.35998 0.08422 1.00000
  O10 O 0.09904 0.85998 0.41578 1.00000
  O11 O 0.70146 0.78001 0.09721 1.00000
  O12 O 0.49814 0.60082 0.79771 1.00000
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