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Tl2Pb(BrCl)2

Alexandria ALEX

Alex-ID: agm024340273 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Pb(BrCl)2
Alex-ID
agm024340273
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.64
ų
Cell a
8.3010
Å
Cell b
8.3010
Å
Cell c
8.2313
Å
α angle
63.23
°
β angle
116.77
°
γ angle
149.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pb(BrCl)2
Tl
2.00 · 28.6%
Pb
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.1512
eV/atom
Corrected total energy
-22.3525
eV
Raw total energy
-22.3525
eV

Electronic Structure

Indirect band gap
2.7010
eV
Direct band gap
2.7250
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TlPbBr2Cl Tl6PbBr8 TlPbCl3

Computed at

2024-12-31 00:52:30

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: agm024340273).

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 agm024340273
data_agm024340273
_cell_length_a     8.30096
_cell_length_b     8.30096
_cell_length_c     8.23125
_cell_angle_alpha  63.22726
_cell_angle_beta   116.77274
_cell_angle_gamma  149.21755
_cell_volume       256.64317
_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 0.15057 0.84943 0.59594 1.00000
  Tl2 Tl 0.84943 0.15057 0.40406 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.47496 0.52504 0.23544 1.00000
  Br2 Br 0.52504 0.47496 0.76456 1.00000
  Cl1 Cl 0.19837 0.80163 0.26349 1.00000
  Cl2 Cl 0.80163 0.19837 0.73651 1.00000
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