Navigation

HEAS Data Platform · Materials Science Database

Tl4As2Se5

Alexandria ALEX

Alex-ID: agm005657022 · Space group: Cm (#8)

Basic Information

Formula
Tl4As2Se5
Alex-ID
agm005657022
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
351.29
ų
Cell a
6.6173
Å
Cell b
6.6173
Å
Cell c
9.1674
Å
α angle
72.49
°
β angle
72.49
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4As2Se5
Tl
4.00 · 36.4%
As
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-39.1746
eV
Raw total energy
-39.1746
eV

Electronic Structure

Indirect band gap
0.7616
eV
Direct band gap
1.0499
eV
DOS at Fermi level
-0.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_671_spg8

Decomposition

TlAsSe2 Tl3AsSe3

Computed at

2023-06-21 10:41:18.721622

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: agm005657022).

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 agm005657022
data_agm005657022
_cell_length_a     6.61726
_cell_length_b     6.61726
_cell_length_c     9.16744
_cell_angle_alpha  72.48882
_cell_angle_beta   72.48882
_cell_angle_gamma  70.23372
_cell_volume       351.28591
_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 0.93072 0.93072 0.03353 1.00000
  Tl2 Tl 0.95206 0.95206 0.45843 1.00000
  Tl3 Tl 0.37061 0.37061 0.13683 1.00000
  Tl4 Tl 0.70132 0.70132 0.83727 1.00000
  As1 As 0.36143 0.36143 0.76100 1.00000
  As2 As 0.59980 0.59980 0.36698 1.00000
  Se1 Se 0.25747 0.75408 0.73621 1.00000
  Se2 Se 0.87231 0.38815 0.18489 1.00000
  Se3 Se 0.38815 0.87231 0.18489 1.00000
  Se4 Se 0.75408 0.25747 0.73621 1.00000
  Se5 Se 0.35509 0.35509 0.49249 1.00000
Get direct link