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CsTl2(SeO3)2

Alexandria ALEX

Alex-ID: agm004570577 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsTl2(SeO3)2
Alex-ID
agm004570577
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.86
ų
Cell a
6.2528
Å
Cell b
6.2528
Å
Cell c
8.6422
Å
α angle
68.79
°
β angle
68.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2(SeO3)2
Cs
1.00 · 9.1%
Tl
2.00 · 18.2%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-1.2839
eV/atom
Corrected total energy
-56.4425
eV
Raw total energy
-52.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
3.5268
Total magnetisation
1.0535
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CsTlSe3O8 Cs2SeO4 Cs2Se2O5 Tl2SeO3

Computed at

2022-06-24 20:03:35.328535

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: agm004570577).

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 agm004570577
data_agm004570577
_cell_length_a     6.25275
_cell_length_b     6.25275
_cell_length_c     8.64219
_cell_angle_alpha  68.79184
_cell_angle_beta   68.79184
_cell_angle_gamma  60.00000
_cell_volume       265.86307
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.81810 0.81810 0.54571 1.00000
  Tl2 Tl 0.18190 0.18190 0.45429 1.00000
  Se1 Se 0.40958 0.40958 0.77125 1.00000
  Se2 Se 0.59042 0.59042 0.22875 1.00000
  O1 O 0.71332 0.71332 0.30418 1.00000
  O2 O 0.26917 0.71332 0.30418 1.00000
  O3 O 0.71332 0.26917 0.30418 1.00000
  O4 O 0.28668 0.73083 0.69582 1.00000
  O5 O 0.73083 0.28668 0.69582 1.00000
  O6 O 0.28668 0.28668 0.69582 1.00000
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