Navigation

HEAS Data Platform · Materials Science Database

Tl3Br2Cl

Alexandria ALEX

Alex-ID: agm088560044 · Space group: C2/c (#15)

Basic Information

Formula
Tl3Br2Cl
Alex-ID
agm088560044
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
444.45
ų
Cell a
8.1728
Å
Cell b
8.1728
Å
Cell c
8.1569
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Br2Cl
Tl
6.00 · 50.0%
Br
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.0102
eV/atom
Corrected total energy
-35.5191
eV
Raw total energy
-35.5191
eV

Electronic Structure

Indirect band gap
2.3205
eV
Direct band gap
2.3205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

TlBr TlCl

Computed at

2025-03-14 12:54:28

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: agm088560044).

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 agm088560044
data_agm088560044
_cell_length_a     8.17284
_cell_length_b     8.17284
_cell_length_c     8.15691
_cell_angle_alpha  80.39419
_cell_angle_beta   99.60581
_cell_angle_gamma  59.93594
_cell_volume       444.45443
_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 0.65849 0.18177 0.49990 1.00000
  Tl2 Tl 0.34151 0.81823 0.50010 1.00000
  Tl3 Tl 0.18177 0.65849 0.00010 1.00000
  Tl4 Tl 0.81823 0.34151 0.99990 1.00000
  Tl5 Tl 0.50000 0.00000 0.00000 1.00000
  Tl6 Tl 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.91805 0.91805 0.25000 1.00000
  Br2 Br 0.08195 0.08195 0.75000 1.00000
  Br3 Br 0.75468 0.75468 0.75000 1.00000
  Br4 Br 0.24532 0.24532 0.25000 1.00000
  Cl1 Cl 0.58612 0.58612 0.25000 1.00000
  Cl2 Cl 0.41388 0.41388 0.75000 1.00000
Get direct link