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RbTlSe3O8

Alexandria ALEX

Alex-ID: agm021841981 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbTlSe3O8
Alex-ID
agm021841981
Elements
4
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
464.96
ų
Cell a
5.7722
Å
Cell b
7.8514
Å
Cell c
11.1928
Å
α angle
99.63
°
β angle
89.68
°
γ angle
111.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSe3O8
Rb
2.00 · 7.7%
Tl
2.00 · 7.7%
Se
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3804
eV/atom
Corrected total energy
-142.8330
eV
Raw total energy
-131.5964
eV

Electronic Structure

Indirect band gap
1.8840
eV
Direct band gap
1.9791
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D8_27_spg2

Decomposition

Tl2(SeO3)3 Rb2Se2O5 SeO2

Computed at

2025-01-01 01:56:44

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: agm021841981).

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 agm021841981
data_agm021841981
_cell_length_a     5.77222
_cell_length_b     7.85140
_cell_length_c     11.19282
_cell_angle_alpha  99.63087
_cell_angle_beta   89.68410
_cell_angle_gamma  111.34539
_cell_volume       464.95533
_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 0.71556 0.88596 0.82322 1.00000
  Rb2 Rb 0.28445 0.11404 0.17678 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.23649 0.03314 0.59493 1.00000
  Se2 Se 0.76351 0.96686 0.40507 1.00000
  Se3 Se 0.40184 0.30234 0.85574 1.00000
  Se4 Se 0.59816 0.69766 0.14426 1.00000
  Se5 Se 0.98666 0.48975 0.67712 1.00000
  Se6 Se 0.01334 0.51025 0.32288 1.00000
  O1 O 0.46375 0.21609 0.54855 1.00000
  O2 O 0.53625 0.78391 0.45145 1.00000
  O3 O 0.36003 0.07836 0.76780 1.00000
  O4 O 0.63997 0.92164 0.23220 1.00000
  O5 O 0.98788 0.09348 0.62161 1.00000
  O6 O 0.01212 0.90652 0.37839 1.00000
  O7 O 0.58438 0.29408 0.97431 1.00000
  O8 O 0.41562 0.70592 0.02569 1.00000
  O9 O 0.11699 0.25082 0.91844 1.00000
  O10 O 0.88301 0.74918 0.08156 1.00000
  O11 O 0.95875 0.59260 0.82572 1.00000
  O12 O 0.04125 0.40740 0.17428 1.00000
  O13 O 0.88033 0.63061 0.60457 1.00000
  O14 O 0.11967 0.36939 0.39543 1.00000
  O15 O 0.30673 0.58920 0.66886 1.00000
  O16 O 0.69327 0.41080 0.33114 1.00000
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