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Tl4Se2Cl

Alexandria ALEX

Alex-ID: agm005850737 · Space group: Imma (#74)

Basic Information

Formula
Tl4Se2Cl
Alex-ID
agm005850737
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
502.82
ų
Cell a
8.6295
Å
Cell b
9.0328
Å
Cell c
9.0328
Å
α angle
58.60
°
β angle
61.47
°
γ angle
61.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Se2Cl
Tl
8.00 · 57.1%
Se
4.00 · 28.6%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-43.1185
eV
Raw total energy
-43.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Tl2Se5 Tl2Se TlCl

Computed at

2023-09-10 13:26:20

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: agm005850737).

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 agm005850737
data_agm005850737
_cell_length_a     8.62954
_cell_length_b     9.03281
_cell_length_c     9.03281
_cell_angle_alpha  58.60242
_cell_angle_beta   61.46614
_cell_angle_gamma  61.46614
_cell_volume       502.81739
_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 0.22499 0.25916 0.29086 1.00000
  Tl2 Tl 0.77501 0.20914 0.24084 1.00000
  Tl3 Tl 0.22499 0.79086 0.75916 1.00000
  Tl4 Tl 0.77501 0.74084 0.70914 1.00000
  Tl5 Tl 0.74428 0.75075 0.25075 1.00000
  Tl6 Tl 0.74578 0.24925 0.74925 1.00000
  Tl7 Tl 0.25422 0.75075 0.25075 1.00000
  Tl8 Tl 0.25572 0.24925 0.74925 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
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