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Rb4Li(Se2O7)2

Alexandria ALEX

Alex-ID: agm005234559 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb4Li(Se2O7)2
Alex-ID
agm005234559
Elements
4
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
474.34
ų
Cell a
8.7302
Å
Cell b
8.7302
Å
Cell c
7.6269
Å
α angle
100.44
°
β angle
100.44
°
γ angle
56.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Li(Se2O7)2
Rb
4.00 · 17.4%
Li
1.00 · 4.3%
Se
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.5578
eV/atom
Corrected total energy
-124.9907
eV
Raw total energy
-115.1586
eV

Electronic Structure

Indirect band gap
0.0867
eV
Direct band gap
0.3803
eV
DOS at Fermi level
2.6972
Total magnetisation
0.9982
μB

Additional Information

Prototype ID

AB4C4D14_16_spg5

Decomposition

Rb2Se2O7 Rb2SeO4 RbLiSeO4 SeO2

Computed at

2024-10-06 01:17:58

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: agm005234559).

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 agm005234559
data_agm005234559
_cell_length_a     8.73015
_cell_length_b     8.73015
_cell_length_c     7.62686
_cell_angle_alpha  100.44166
_cell_angle_beta   100.44166
_cell_angle_gamma  56.49654
_cell_volume       474.33757
_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 0.06588 0.61554 0.31376 1.00000
  Rb2 Rb 0.38446 0.93412 0.18624 1.00000
  Rb3 Rb 0.87863 0.41295 0.68314 1.00000
  Rb4 Rb 0.58705 0.12137 0.81686 1.00000
  Li1 Li 0.48854 0.51146 0.25000 1.00000
  Se1 Se 0.69160 0.12915 0.35216 1.00000
  Se2 Se 0.87085 0.30840 0.14784 1.00000
  Se3 Se 0.32998 0.83904 0.64722 1.00000
  Se4 Se 0.16096 0.67002 0.85278 1.00000
  O1 O 0.67745 0.24121 0.55571 1.00000
  O2 O 0.75879 0.32255 0.94429 1.00000
  O3 O 0.34789 0.71111 0.45373 1.00000
  O4 O 0.28889 0.65211 0.04627 1.00000
  O5 O 0.50415 0.27080 0.21648 1.00000
  O6 O 0.72920 0.49585 0.28352 1.00000
  O7 O 0.51374 0.75336 0.79380 1.00000
  O8 O 0.24664 0.48626 0.70620 1.00000
  O9 O 0.69774 0.93203 0.35697 1.00000
  O10 O 0.06797 0.30226 0.14303 1.00000
  O11 O 0.24236 0.05656 0.62126 1.00000
  O12 O 0.94344 0.75764 0.87874 1.00000
  O13 O 0.89002 0.10998 0.25000 1.00000
  O14 O 0.14210 0.85790 0.75000 1.00000
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