Navigation

HEAS Data Platform · Materials Science Database

TlSe2

Alexandria ALEX

Alex-ID: agm005462271 · Space group: Cmcm (#63)

Basic Information

Formula
TlSe2
Alex-ID
agm005462271
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.57
ų
Cell a
7.0937
Å
Cell b
7.0937
Å
Cell c
4.6063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSe2
Tl
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-18.7584
eV
Raw total energy
-18.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.8824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3156_spg63

Decomposition

Tl2Se5 Tl2Se

Computed at

2023-03-21 21:32:16.909071

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: agm005462271).

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 agm005462271
data_agm005462271
_cell_length_a     7.09372
_cell_length_b     7.09372
_cell_length_c     4.60632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.56701
_cell_volume       228.56979
_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 0.15249 0.15249 0.25000 1.00000
  Tl2 Tl 0.84751 0.84751 0.75000 1.00000
  Se1 Se 0.93155 0.51052 0.25000 1.00000
  Se2 Se 0.06845 0.48948 0.75000 1.00000
  Se3 Se 0.51052 0.93155 0.25000 1.00000
  Se4 Se 0.48948 0.06845 0.75000 1.00000
Get direct link