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TlSe3

Alexandria ALEX

Alex-ID: agm003296708 · Space group: R-3m (#166)

Basic Information

Formula
TlSe3
Alex-ID
agm003296708
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.55
ų
Cell a
6.3120
Å
Cell b
6.3120
Å
Cell c
6.3120
Å
α angle
97.91
°
β angle
97.91
°
γ angle
97.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSe3
Tl
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-25.9645
eV
Raw total energy
-25.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1746_spg166

Decomposition

Tl2Se5 Se

Computed at

2022-01-17 10:12:59.777780

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: agm003296708).

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 agm003296708
data_agm003296708
_cell_length_a     6.31196
_cell_length_b     6.31196
_cell_length_c     6.31196
_cell_angle_alpha  97.91170
_cell_angle_beta   97.91170
_cell_angle_gamma  97.91170
_cell_volume       243.54586
_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 0.68989 0.68989 0.68989 1.00000
  Tl2 Tl 0.31011 0.31011 0.31011 1.00000
  Se1 Se 0.77666 0.19236 0.19236 1.00000
  Se2 Se 0.19236 0.19236 0.77666 1.00000
  Se3 Se 0.19236 0.77666 0.19236 1.00000
  Se4 Se 0.80764 0.22334 0.80764 1.00000
  Se5 Se 0.22334 0.80764 0.80764 1.00000
  Se6 Se 0.80764 0.80764 0.22334 1.00000
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