Navigation

HEAS Data Platform · Materials Science Database

Tl5In3Se8

Alexandria ALEX

Alex-ID: agm005282833 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
Tl5In3Se8
Alex-ID
agm005282833
Elements
3
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
474.97
ų
Cell a
8.2349
Å
Cell b
8.2349
Å
Cell c
7.0040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In3Se8
Tl
5.00 · 31.3%
In
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.4551
eV/atom
Corrected total energy
-55.3469
eV
Raw total energy
-55.3469
eV

Electronic Structure

Indirect band gap
0.4950
eV
Direct band gap
0.7210
eV
DOS at Fermi level
0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_12_spg89

Decomposition

Tl2Se5 TlInSe2 Tl2Se

Computed at

2023-05-07 10:30:08.542429

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: agm005282833).

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 agm005282833
data_agm005282833
_cell_length_a     8.23488
_cell_length_b     8.23488
_cell_length_c     7.00402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.96547
_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 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.50000 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32882 0.67118 0.25017 1.00000
  Se2 Se 0.82501 0.17499 0.75840 1.00000
  Se3 Se 0.17499 0.82501 0.75840 1.00000
  Se4 Se 0.67118 0.32882 0.25017 1.00000
  Se5 Se 0.17499 0.17499 0.24160 1.00000
  Se6 Se 0.67118 0.67118 0.74983 1.00000
  Se7 Se 0.32882 0.32882 0.74983 1.00000
  Se8 Se 0.82501 0.82501 0.24160 1.00000
Get direct link