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Tl5Br4Cl

Alexandria ALEX

Alex-ID: agm066948877 · Space group: R-3m (#166)

Basic Information

Formula
Tl5Br4Cl
Alex-ID
agm066948877
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.81
ų
Cell a
19.6175
Å
Cell b
19.6175
Å
Cell c
19.6175
Å
α angle
13.84
°
β angle
13.84
°
γ angle
13.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Br4Cl
Tl
5.00 · 50.0%
Br
4.00 · 40.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.9523
eV/atom
Corrected total energy
-29.2993
eV
Raw total energy
-29.2993
eV

Electronic Structure

Indirect band gap
2.3035
eV
Direct band gap
2.3035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

TlBr TlCl

Computed at

2025-01-17 21:09:53

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: agm066948877).

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 agm066948877
data_agm066948877
_cell_length_a     19.61754
_cell_length_b     19.61754
_cell_length_c     19.61754
_cell_angle_alpha  13.83736
_cell_angle_beta   13.83736
_cell_angle_gamma  13.83736
_cell_volume       375.81261
_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 0.59883 0.59883 0.59883 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.40117 0.40117 0.40117 1.00000
  Tl4 Tl 0.19769 0.19769 0.19769 1.00000
  Tl5 Tl 0.80231 0.80231 0.80231 1.00000
  Br1 Br 0.10173 0.10173 0.10173 1.00000
  Br2 Br 0.70062 0.70062 0.70062 1.00000
  Br3 Br 0.29938 0.29938 0.29938 1.00000
  Br4 Br 0.89827 0.89827 0.89827 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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