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Tl2SnPbBr6

Alexandria ALEX

Alex-ID: agm061106015 · Space group: R3 (#146)

Basic Information

Formula
Tl2SnPbBr6
Alex-ID
agm061106015
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
391.84
ų
Cell a
8.3090
Å
Cell b
8.3090
Å
Cell c
8.3090
Å
α angle
58.51
°
β angle
58.51
°
γ angle
58.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SnPbBr6
Tl
2.00 · 20.0%
Sn
1.00 · 10.0%
Pb
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8518
eV/atom
Corrected total energy
-30.9988
eV
Raw total energy
-30.9988
eV

Electronic Structure

Indirect band gap
1.9296
eV
Direct band gap
1.9296
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

TlSnBr3 Tl2Pb3Br8 Tl2PbBr4

Computed at

2024-12-02 22:42:29

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: agm061106015).

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 agm061106015
data_agm061106015
_cell_length_a     8.30902
_cell_length_b     8.30902
_cell_length_c     8.30902
_cell_angle_alpha  58.51295
_cell_angle_beta   58.51295
_cell_angle_gamma  58.51295
_cell_volume       391.83683
_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 0.53034 0.53034 0.53034 1.00000
  Tl2 Tl 0.02937 0.02937 0.02937 1.00000
  Sn1 Sn 0.32081 0.32081 0.32081 1.00000
  Pb1 Pb 0.82003 0.82003 0.82003 1.00000
  Br1 Br 0.59245 0.17127 0.97046 1.00000
  Br2 Br 0.17127 0.97046 0.59245 1.00000
  Br3 Br 0.97046 0.59245 0.17127 1.00000
  Br4 Br 0.46589 0.66593 0.09757 1.00000
  Br5 Br 0.66593 0.09757 0.46589 1.00000
  Br6 Br 0.09757 0.46589 0.66593 1.00000
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