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Tl4Cl5

Alexandria ALEX

Alex-ID: agm009781925 · Space group: Ima2 (#46)

Basic Information

Formula
Tl4Cl5
Alex-ID
agm009781925
Elements
2
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
660.21
ų
Cell a
12.1466
Å
Cell b
12.1466
Å
Cell c
12.1466
Å
α angle
142.17
°
β angle
142.80
°
γ angle
54.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Cl5
Tl
8.00 · 44.4%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.2386
eV/atom
Corrected total energy
-53.7626
eV
Raw total energy
-53.7626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
2.0881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_769_spg74

Decomposition

Tl2Cl3 TlCl

Computed at

2024-03-24 19:54:44.171756

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: agm009781925).

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 agm009781925
data_agm009781925
_cell_length_a     12.14662
_cell_length_b     12.14662
_cell_length_c     12.14662
_cell_angle_alpha  142.16677
_cell_angle_beta   142.79642
_cell_angle_gamma  54.10572
_cell_volume       660.20723
_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 0.63273 0.64652 0.05731 1.00000
  Tl2 Tl 0.41079 0.35348 0.98621 1.00000
  Tl3 Tl 0.13273 0.07542 0.98621 1.00000
  Tl4 Tl 0.91079 0.92458 0.05731 1.00000
  Tl5 Tl 0.96454 0.50000 0.46454 1.00000
  Tl6 Tl 0.46454 0.00000 0.46454 1.00000
  Tl7 Tl 0.32620 0.69384 0.52004 1.00000
  Tl8 Tl 0.82620 0.30616 0.63236 1.00000
  Cl1 Cl 0.69791 0.73721 0.46956 1.00000
  Cl2 Cl 0.73234 0.26279 0.96070 1.00000
  Cl3 Cl 0.19791 0.72835 0.96070 1.00000
  Cl4 Cl 0.23234 0.27165 0.46956 1.00000
  Cl5 Cl 0.04912 0.71219 0.50266 1.00000
  Cl6 Cl 0.79047 0.28781 0.33693 1.00000
  Cl7 Cl 0.54912 0.04646 0.33693 1.00000
  Cl8 Cl 0.29047 0.95354 0.50266 1.00000
  Cl9 Cl 0.73187 0.68046 0.91232 1.00000
  Cl10 Cl 0.23187 0.31954 0.05141 1.00000
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