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Sr2Tl(SeO3)2

Alexandria ALEX

Alex-ID: agm004574875 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2Tl(SeO3)2
Alex-ID
agm004574875
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.11
ų
Cell a
6.0698
Å
Cell b
6.7334
Å
Cell c
6.8378
Å
α angle
109.39
°
β angle
90.09
°
γ angle
62.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl(SeO3)2
Sr
2.00 · 18.2%
Tl
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-1.9013
eV/atom
Corrected total energy
-63.3901
eV
Raw total energy
-59.1763
eV

Electronic Structure

Indirect band gap
0.4407
eV
Direct band gap
0.4521
eV
DOS at Fermi level
0.4230
Total magnetisation
1.0082
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

SrTl2O2 Tl2O Tl2Se SrSeO3

Computed at

2022-06-24 20:03:03.980287

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: agm004574875).

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 agm004574875
data_agm004574875
_cell_length_a     6.06980
_cell_length_b     6.73341
_cell_length_c     6.83780
_cell_angle_alpha  109.38702
_cell_angle_beta   90.09483
_cell_angle_gamma  62.97599
_cell_volume       231.10513
_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
  Sr1 Sr 0.84859 0.30385 0.81729 1.00000
  Sr2 Sr 0.15141 0.69615 0.18271 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.20691 0.58414 0.66647 1.00000
  Se2 Se 0.79309 0.41586 0.33353 1.00000
  O1 O 0.40392 0.62846 0.83877 1.00000
  O2 O 0.03422 0.37106 0.16102 1.00000
  O3 O 0.07699 0.84208 0.60377 1.00000
  O4 O 0.96578 0.62894 0.83898 1.00000
  O5 O 0.92301 0.15792 0.39623 1.00000
  O6 O 0.59608 0.37154 0.16123 1.00000
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