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RbLi(SeO3)2

Alexandria ALEX

Alex-ID: agm004944751 · Space group: C2/c (#15)

Basic Information

Formula
RbLi(SeO3)2
Alex-ID
agm004944751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.74
ų
Cell a
7.9121
Å
Cell b
7.9121
Å
Cell c
6.6794
Å
α angle
107.14
°
β angle
107.14
°
γ angle
94.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi(SeO3)2
Rb
2.00 · 10.0%
Li
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-1.4965
eV/atom
Corrected total energy
-109.1528
eV
Raw total energy
-100.7253
eV

Electronic Structure

Indirect band gap
0.0125
eV
Direct band gap
0.0180
eV
DOS at Fermi level
6.4158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

RbLiSeO4 SeO2

Computed at

2022-07-26 22:03:49.731321

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: agm004944751).

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 agm004944751
data_agm004944751
_cell_length_a     7.91208
_cell_length_b     7.91208
_cell_length_c     6.67935
_cell_angle_alpha  107.14499
_cell_angle_beta   107.14499
_cell_angle_gamma  94.30407
_cell_volume       375.74467
_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 0.19481 0.80519 0.25000 1.00000
  Rb2 Rb 0.80519 0.19481 0.75000 1.00000
  Li1 Li 0.70671 0.29329 0.25000 1.00000
  Li2 Li 0.29329 0.70671 0.75000 1.00000
  Se1 Se 0.32567 0.16299 0.86866 1.00000
  Se2 Se 0.83701 0.67433 0.63134 1.00000
  Se3 Se 0.67433 0.83701 0.13134 1.00000
  Se4 Se 0.16299 0.32567 0.36866 1.00000
  O1 O 0.95060 0.33319 0.22678 1.00000
  O2 O 0.66681 0.04940 0.27322 1.00000
  O3 O 0.04940 0.66681 0.77322 1.00000
  O4 O 0.33319 0.95060 0.72678 1.00000
  O5 O 0.24393 0.17809 0.18677 1.00000
  O6 O 0.82191 0.75607 0.31323 1.00000
  O7 O 0.75607 0.82191 0.81323 1.00000
  O8 O 0.17809 0.24393 0.68677 1.00000
  O9 O 0.28321 0.53307 0.46128 1.00000
  O10 O 0.46693 0.71679 0.03872 1.00000
  O11 O 0.71679 0.46693 0.53872 1.00000
  O12 O 0.53307 0.28321 0.96128 1.00000
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