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TlCl

Alexandria ALEX

Alex-ID: agm004447239 · Space group: Pm-3n (#223)

Basic Information

Formula
TlCl
Alex-ID
agm004447239
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
677.24
ų
Cell a
8.7818
Å
Cell b
8.7818
Å
Cell c
8.7818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCl
Tl
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-1.2358
eV/atom
Corrected total energy
-36.5498
eV
Raw total energy
-36.5498
eV

Electronic Structure

Indirect band gap
3.7303
eV
Direct band gap
3.8066
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

TlCl

Computed at

2022-05-29 19:25:06.260603

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: agm004447239).

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 agm004447239
data_agm004447239
_cell_length_a     8.78175
_cell_length_b     8.78175
_cell_length_c     8.78175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.24095
_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 0.25000 0.00000 0.50000 1.00000
  Tl2 Tl 0.75000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.25000 1.00000
  Tl4 Tl 0.00000 0.50000 0.75000 1.00000
  Tl5 Tl 0.50000 0.25000 0.00000 1.00000
  Tl6 Tl 0.50000 0.75000 0.00000 1.00000
  Cl1 Cl 0.25000 0.50000 0.00000 1.00000
  Cl2 Cl 0.75000 0.50000 0.00000 1.00000
  Cl3 Cl 0.50000 0.00000 0.25000 1.00000
  Cl4 Cl 0.50000 0.00000 0.75000 1.00000
  Cl5 Cl 0.00000 0.25000 0.50000 1.00000
  Cl6 Cl 0.00000 0.75000 0.50000 1.00000
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