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HEAS Data Platform · Materials Science Database

Tl12Se5O3

Alexandria ALEX

Alex-ID: agm001817795 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl12Se5O3
Alex-ID
agm001817795
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,725.86
ų
Cell a
15.2420
Å
Cell b
15.2420
Å
Cell c
15.2420
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Se5O3
O
12.00 · 15.0%
Se
20.00 · 25.0%
Tl
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3057
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-266.9493
eV
Raw total energy
-258.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
50.7349
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B5C12_40_spg230

Decomposition

Tl2O Tl2SeO3 Tl2Se

Computed at

2021-07-24 18:42:27.838899

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: agm001817795).

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 agm001817795
data_agm001817795
_cell_length_a     15.24200
_cell_length_b     15.24200
_cell_length_c     15.24200
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2725.86150
_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
  O1 O 0.75000 0.37500 0.12500 1.00000
  O2 O 0.87500 0.75000 0.12500 1.00000
  O3 O 0.37500 0.75000 0.62500 1.00000
  O4 O 0.25000 0.12500 0.37500 1.00000
  O5 O 0.87500 0.12500 0.25000 1.00000
  O6 O 0.37500 0.62500 0.25000 1.00000
  O7 O 0.62500 0.37500 0.75000 1.00000
  O8 O 0.12500 0.87500 0.75000 1.00000
  O9 O 0.75000 0.87500 0.62500 1.00000
  O10 O 0.62500 0.25000 0.37500 1.00000
  O11 O 0.12500 0.25000 0.87500 1.00000
  O12 O 0.25000 0.62500 0.87500 1.00000
  Se1 Se 0.12500 0.37500 0.25000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.37500 0.25000 0.12500 1.00000
  Se5 Se 0.50000 0.00000 0.50000 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
  Se7 Se 0.12500 0.75000 0.37500 1.00000
  Se8 Se 0.75000 0.12500 0.87500 1.00000
  Se9 Se 0.75000 0.62500 0.37500 1.00000
  Se10 Se 0.37500 0.12500 0.75000 1.00000
  Se11 Se 0.62500 0.87500 0.25000 1.00000
  Se12 Se 0.50000 0.50000 0.50000 1.00000
  Se13 Se 0.50000 0.00000 0.00000 1.00000
  Se14 Se 0.00000 0.00000 0.50000 1.00000
  Se15 Se 0.25000 0.37500 0.62500 1.00000
  Se16 Se 0.25000 0.87500 0.12500 1.00000
  Se17 Se 0.00000 0.50000 0.50000 1.00000
  Se18 Se 0.87500 0.25000 0.62500 1.00000
  Se19 Se 0.62500 0.75000 0.87500 1.00000
  Se20 Se 0.87500 0.62500 0.75000 1.00000
  Tl1 Tl 0.71197 0.18408 0.05942 1.00000
  Tl2 Tl 0.34745 0.55942 0.37534 1.00000
  Tl3 Tl 0.94058 0.31592 0.28803 1.00000
  Tl4 Tl 0.55942 0.21197 0.18408 1.00000
  Tl5 Tl 0.52789 0.71197 0.65255 1.00000
  Tl6 Tl 0.94058 0.62466 0.15255 1.00000
  Tl7 Tl 0.34745 0.78803 0.47211 1.00000
  Tl8 Tl 0.12466 0.97211 0.18408 1.00000
  Tl9 Tl 0.62466 0.94058 0.65255 1.00000
  Tl10 Tl 0.71197 0.52789 0.15255 1.00000
  Tl11 Tl 0.78803 0.44058 0.31592 1.00000
  Tl12 Tl 0.84745 0.87534 0.05942 1.00000
  Tl13 Tl 0.18408 0.71197 0.55942 1.00000
  Tl14 Tl 0.31592 0.37534 0.02789 1.00000
  Tl15 Tl 0.02789 0.87534 0.31592 1.00000
  Tl16 Tl 0.47211 0.18408 0.62466 1.00000
  Tl17 Tl 0.02789 0.15255 0.21197 1.00000
  Tl18 Tl 0.44058 0.65255 0.12466 1.00000
  Tl19 Tl 0.84745 0.97211 0.28803 1.00000
  Tl20 Tl 0.18408 0.47211 0.12466 1.00000
  Tl21 Tl 0.31592 0.94058 0.78803 1.00000
  Tl22 Tl 0.62466 0.68408 0.47211 1.00000
  Tl23 Tl 0.87534 0.84745 0.55942 1.00000
  Tl24 Tl 0.78803 0.34745 0.97211 1.00000
  Tl25 Tl 0.37534 0.31592 0.52789 1.00000
  Tl26 Tl 0.12466 0.15255 0.44058 1.00000
  Tl27 Tl 0.21197 0.65255 0.02789 1.00000
  Tl28 Tl 0.15255 0.02789 0.71197 1.00000
  Tl29 Tl 0.68408 0.05942 0.21197 1.00000
  Tl30 Tl 0.81592 0.52789 0.87534 1.00000
  Tl31 Tl 0.55942 0.34745 0.87534 1.00000
  Tl32 Tl 0.52789 0.81592 0.37534 1.00000
  Tl33 Tl 0.97211 0.84745 0.78803 1.00000
  Tl34 Tl 0.97211 0.12466 0.68408 1.00000
  Tl35 Tl 0.81592 0.28803 0.44058 1.00000
  Tl36 Tl 0.15255 0.12466 0.94058 1.00000
  Tl37 Tl 0.68408 0.62466 0.97211 1.00000
  Tl38 Tl 0.37534 0.05942 0.34745 1.00000
  Tl39 Tl 0.28803 0.47211 0.84745 1.00000
  Tl40 Tl 0.21197 0.55942 0.68408 1.00000
  Tl41 Tl 0.87534 0.02789 0.81592 1.00000
  Tl42 Tl 0.65255 0.21197 0.52789 1.00000
  Tl43 Tl 0.44058 0.78803 0.81592 1.00000
  Tl44 Tl 0.05942 0.37534 0.84745 1.00000
  Tl45 Tl 0.47211 0.28803 0.34745 1.00000
  Tl46 Tl 0.05942 0.68408 0.71197 1.00000
  Tl47 Tl 0.65255 0.44058 0.62466 1.00000
  Tl48 Tl 0.28803 0.81592 0.94058 1.00000
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