Navigation

HEAS Data Platform · Materials Science Database

TlSeCl5

Alexandria ALEX

Alex-ID: agm005779562 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
TlSeCl5
Alex-ID
agm005779562
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
258.15
ų
Cell a
5.6740
Å
Cell b
7.4364
Å
Cell c
7.4364
Å
α angle
67.90
°
β angle
67.57
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSeCl5
Tl
1.00 · 14.3%
Se
1.00 · 14.3%
Cl
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.9103
eV/atom
Corrected total energy
-18.4982
eV
Raw total energy
-18.4982
eV

Electronic Structure

Indirect band gap
1.3461
eV
Direct band gap
1.3507
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

Tl2SeCl6 SeCl4

Computed at

2023-07-13 23:49:07.684478

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: agm005779562).

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 agm005779562
data_agm005779562
_cell_length_a     5.67395
_cell_length_b     7.43644
_cell_length_c     7.43644
_cell_angle_alpha  67.90138
_cell_angle_beta   67.57361
_cell_angle_gamma  67.57360
_cell_volume       258.15296
_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 0.02190 0.00000 0.00000 1.00000
  Se1 Se 0.54612 0.50000 0.50000 1.00000
  Cl1 Cl 0.70894 0.28318 0.28318 1.00000
  Cl2 Cl 0.93538 0.50000 0.50000 1.00000
  Cl3 Cl 0.27530 0.71682 0.71682 1.00000
  Cl4 Cl 0.52154 0.20883 0.79117 1.00000
  Cl5 Cl 0.52154 0.79117 0.20883 1.00000
Get direct link