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Tl3Se2I

Alexandria ALEX

Alex-ID: agm071633285 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Tl3Se2I
Alex-ID
agm071633285
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.99
ų
Cell a
7.6754
Å
Cell b
7.6754
Å
Cell c
4.1552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Se2I
Tl
3.00 · 50.0%
Se
2.00 · 33.3%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
-0.1902
eV/atom
Corrected total energy
-16.7713
eV
Raw total energy
-16.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Tl6SeI4 Tl2Se5 Tl2Se

Computed at

2025-04-13 19:49:09

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: agm071633285).

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 agm071633285
data_agm071633285
_cell_length_a     7.67538
_cell_length_b     7.67538
_cell_length_c     4.15520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.99360
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.66667 0.33333 0.00000 1.00000
  Se2 Se 0.33333 0.66667 0.00000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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