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Tl3PbBr6

Alexandria ALEX

Alex-ID: agm003574009 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tl3PbBr6
Alex-ID
agm003574009
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
744.19
ų
Cell a
7.7951
Å
Cell b
8.3778
Å
Cell c
11.3955
Å
α angle
90.00
°
β angle
89.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3PbBr6
Tl
6.00 · 30.0%
Pb
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.7777
eV/atom
Corrected total energy
-57.2437
eV
Raw total energy
-57.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

TlBr2 Tl2PbBr4

Computed at

2022-03-28 04:23:05.097095

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: agm003574009).

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 agm003574009
data_agm003574009
_cell_length_a     7.79514
_cell_length_b     8.37780
_cell_length_c     11.39555
_cell_angle_alpha  90.00000
_cell_angle_beta   89.79181
_cell_angle_gamma  90.00000
_cell_volume       744.19372
_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 0.53254 0.91519 0.75026 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.46746 0.08481 0.24974 1.00000
  Tl4 Tl 0.03254 0.58481 0.25026 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.96746 0.41519 0.74974 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.68721 0.19172 0.93858 1.00000
  Br2 Br 0.68519 0.19503 0.55954 1.00000
  Br3 Br 0.62429 0.46254 0.25122 1.00000
  Br4 Br 0.37571 0.53746 0.74878 1.00000
  Br5 Br 0.31481 0.80497 0.44046 1.00000
  Br6 Br 0.31279 0.80828 0.06142 1.00000
  Br7 Br 0.18721 0.30828 0.43858 1.00000
  Br8 Br 0.18519 0.30497 0.05954 1.00000
  Br9 Br 0.12429 0.03746 0.75122 1.00000
  Br10 Br 0.87571 0.96254 0.24878 1.00000
  Br11 Br 0.81481 0.69503 0.94046 1.00000
  Br12 Br 0.81279 0.69172 0.56142 1.00000
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