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TlSe5O3

Alexandria ALEX

Alex-ID: agm072155389 · Space group: P1 (#1)

Basic Information

Formula
TlSe5O3
Alex-ID
agm072155389
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.96
ų
Cell a
4.6073
Å
Cell b
6.1882
Å
Cell c
9.2681
Å
α angle
85.57
°
β angle
78.21
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSe5O3
Tl
1.00 · 11.1%
Se
5.00 · 55.6%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.5469
eV/atom
Corrected total energy
-39.6157
eV
Raw total energy
-37.5089
eV

Electronic Structure

Indirect band gap
0.2676
eV
Direct band gap
0.5056
eV
DOS at Fermi level
0.5592
Total magnetisation
1.0418
μB

Additional Information

Prototype ID

AB3C5_1304_spg1

Decomposition

SeO2 Tl2Se2O5 Se

Computed at

2024-09-24 17:43:30.782390

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: agm072155389).

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 agm072155389
data_agm072155389
_cell_length_a     4.60732
_cell_length_b     6.18822
_cell_length_c     9.26805
_cell_angle_alpha  85.56977
_cell_angle_beta   78.21072
_cell_angle_gamma  93.84619
_cell_volume       256.96433
_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 0.52441 0.20807 0.22496 1.00000
  Se1 Se 0.24363 0.03019 0.69999 1.00000
  Se2 Se 0.98820 0.67262 0.32938 1.00000
  Se3 Se 0.02699 0.32106 0.57341 1.00000
  Se4 Se 0.00677 0.44223 0.82748 1.00000
  Se5 Se 0.83714 0.81297 0.85282 1.00000
  O1 O 0.65076 0.76200 0.32816 1.00000
  O2 O 0.02011 0.44875 0.23008 1.00000
  O3 O 0.70195 0.30213 0.93372 1.00000
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