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Tl4Se2O5

Alexandria ALEX

Alex-ID: agm005656799 · Space group: Cm (#8)

Basic Information

Formula
Tl4Se2O5
Alex-ID
agm005656799
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
285.21
ų
Cell a
7.0264
Å
Cell b
7.0264
Å
Cell c
8.1249
Å
α angle
109.54
°
β angle
109.54
°
γ angle
49.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Se2O5
Tl
4.00 · 36.4%
Se
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-1.0552
eV/atom
Corrected total energy
-52.8443
eV
Raw total energy
-49.3329
eV

Electronic Structure

Indirect band gap
1.3899
eV
Direct band gap
1.4808
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1036_spg8

Decomposition

Tl2SeO3 Tl2Se

Computed at

2023-06-22 09:19:15.279675

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: agm005656799).

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 agm005656799
data_agm005656799
_cell_length_a     7.02639
_cell_length_b     7.02639
_cell_length_c     8.12491
_cell_angle_alpha  109.53654
_cell_angle_beta   109.53655
_cell_angle_gamma  49.90271
_cell_volume       285.21003
_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 0.00733 0.00733 0.06352 1.00000
  Tl2 Tl 0.95321 0.95321 0.52097 1.00000
  Tl3 Tl 0.34263 0.34263 0.24156 1.00000
  Tl4 Tl 0.65040 0.65040 0.82848 1.00000
  Se1 Se 0.35663 0.35663 0.72715 1.00000
  Se2 Se 0.68811 0.68811 0.27183 1.00000
  O1 O 0.22478 0.67649 0.76020 1.00000
  O2 O 0.91226 0.45123 0.12454 1.00000
  O3 O 0.45123 0.91226 0.12454 1.00000
  O4 O 0.67649 0.22478 0.76020 1.00000
  O5 O 0.27998 0.27998 0.50576 1.00000
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