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Rb6SeO2

Alexandria ALEX

Alex-ID: agm097225527 · Space group: C2/m (#12)

Basic Information

Formula
Rb6SeO2
Alex-ID
agm097225527
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.47
ų
Cell a
5.6313
Å
Cell b
7.0778
Å
Cell c
8.7776
Å
α angle
95.65
°
β angle
90.18
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6SeO2
Rb
6.00 · 66.7%
Se
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.0814
eV/atom
Corrected total energy
-28.9451
eV
Raw total energy
-27.5405
eV

Electronic Structure

Indirect band gap
0.3454
eV
Direct band gap
0.3510
eV
DOS at Fermi level
0.1410
Total magnetisation
0.0565
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

Rb2O Rb2Se

Computed at

2025-04-07 04:46:03

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: agm097225527).

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 agm097225527
data_agm097225527
_cell_length_a     5.63129
_cell_length_b     7.07777
_cell_length_c     8.77755
_cell_angle_alpha  95.64558
_cell_angle_beta   90.17931
_cell_angle_gamma  113.28053
_cell_volume       319.46561
_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
  Rb1 Rb 0.83658 0.39501 0.94706 1.00000
  Rb2 Rb 0.43959 0.60108 0.68059 1.00000
  Rb3 Rb 0.94431 0.61201 0.37633 1.00000
  Rb4 Rb 0.11596 0.95445 0.81940 1.00000
  Rb5 Rb 0.61132 0.94356 0.12369 1.00000
  Rb6 Rb 0.71890 0.16053 0.55294 1.00000
  Se1 Se 0.27788 0.27785 0.24998 1.00000
  O1 O 0.63809 0.99955 0.83158 1.00000
  O2 O 0.91737 0.55595 0.66844 1.00000
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