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Tl2Pb(IBr)2

Alexandria ALEX

Alex-ID: agm024883010 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Pb(IBr)2
Alex-ID
agm024883010
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.03
ų
Cell a
8.7751
Å
Cell b
8.7751
Å
Cell c
8.0815
Å
α angle
68.33
°
β angle
111.67
°
γ angle
150.29
°

Composition

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

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.7499
eV/atom
Corrected total energy
-20.1359
eV
Raw total energy
-20.1359
eV

Electronic Structure

Indirect band gap
2.2004
eV
Direct band gap
2.2004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Tl2PbBr4 Tl6PbI8 PbI2

Computed at

2025-04-30 01:56:55

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: agm024883010).

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 agm024883010
data_agm024883010
_cell_length_a     8.77508
_cell_length_b     8.77508
_cell_length_c     8.08147
_cell_angle_alpha  68.33485
_cell_angle_beta   111.66515
_cell_angle_gamma  150.28963
_cell_volume       285.03382
_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 0.86058 0.13942 0.91493 1.00000
  Tl2 Tl 0.13942 0.86058 0.08507 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.79624 0.20376 0.27527 1.00000
  I2 I 0.20376 0.79624 0.72473 1.00000
  Br1 Br 0.51462 0.48538 0.25233 1.00000
  Br2 Br 0.48538 0.51462 0.74767 1.00000
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