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Tl4BrCl3

Alexandria ALEX

Alex-ID: agm006010140 · Space group: P2/c (#13)

Basic Information

Formula
Tl4BrCl3
Alex-ID
agm006010140
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
566.56
ų
Cell a
8.0427
Å
Cell b
8.0420
Å
Cell c
9.2914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4BrCl3
Tl
8.00 · 50.0%
Br
2.00 · 12.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.1976
eV/atom
Corrected total energy
-48.9600
eV
Raw total energy
-48.9600
eV

Electronic Structure

Indirect band gap
2.4154
eV
Direct band gap
2.4154
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

TlBr TlCl

Computed at

2023-09-21 14:26:26.309428

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: agm006010140).

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 agm006010140
data_agm006010140
_cell_length_a     8.04268
_cell_length_b     8.04199
_cell_length_c     9.29138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47982
_cell_volume       566.55851
_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 0.00530 0.25134 0.62039 1.00000
  Tl2 Tl 0.49909 0.25928 0.87030 1.00000
  Tl3 Tl 0.50530 0.25134 0.37961 1.00000
  Tl4 Tl 0.99909 0.25928 0.12970 1.00000
  Tl5 Tl 0.00091 0.74072 0.87030 1.00000
  Tl6 Tl 0.49470 0.74866 0.62039 1.00000
  Tl7 Tl 0.50091 0.74072 0.12970 1.00000
  Tl8 Tl 0.99470 0.74866 0.37961 1.00000
  Br1 Br 0.75000 0.00000 0.87469 1.00000
  Br2 Br 0.25000 0.00000 0.12531 1.00000
  Cl1 Cl 0.75000 0.00000 0.37511 1.00000
  Cl2 Cl 0.25000 0.00000 0.62489 1.00000
  Cl3 Cl 0.75000 0.50000 0.62371 1.00000
  Cl4 Cl 0.75000 0.50000 0.12687 1.00000
  Cl5 Cl 0.25000 0.50000 0.37629 1.00000
  Cl6 Cl 0.25000 0.50000 0.87313 1.00000
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