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Tl2SeO3

Alexandria ALEX

Alex-ID: agm005698872 · Space group: C2/m (#12)

Basic Information

Formula
Tl2SeO3
Alex-ID
agm005698872
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.00
ų
Cell a
9.1029
Å
Cell b
7.4833
Å
Cell c
12.5128
Å
α angle
61.72
°
β angle
152.90
°
γ angle
130.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SeO3
Tl
4.00 · 33.3%
Se
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2117
eV/atom
Corrected total energy
-60.7364
eV
Raw total energy
-56.5227
eV

Electronic Structure

Indirect band gap
2.4829
eV
Direct band gap
2.7747
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2839_spg12

Decomposition

Tl2SeO3

Computed at

2023-08-24 09:37:25.493426

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: agm005698872).

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 agm005698872
data_agm005698872
_cell_length_a     9.10291
_cell_length_b     7.48328
_cell_length_c     12.51276
_cell_angle_alpha  61.72105
_cell_angle_beta   152.90091
_cell_angle_gamma  130.17932
_cell_volume       283.99571
_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
  Tl1 Tl 0.44428 0.95761 0.14804 1.00000
  Tl2 Tl 0.55572 0.04239 0.85196 1.00000
  Tl3 Tl 0.35913 0.65227 0.45335 1.00000
  Tl4 Tl 0.64086 0.34773 0.54664 1.00000
  Se1 Se 0.66648 0.60975 0.22154 1.00000
  Se2 Se 0.33352 0.39025 0.77846 1.00000
  O1 O 0.81098 0.71058 0.41725 1.00000
  O2 O 0.18902 0.28942 0.58275 1.00000
  O3 O 0.63780 0.29095 0.02788 1.00000
  O4 O 0.92706 0.19425 0.64526 1.00000
  O5 O 0.36220 0.70905 0.97212 1.00000
  O6 O 0.07294 0.80575 0.35474 1.00000
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