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Sn3PbBr8

Alexandria ALEX

Alex-ID: agm011702963 · Space group: C2/m (#12)

Basic Information

Formula
Sn3PbBr8
Alex-ID
agm011702963
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.71
ų
Cell a
8.7362
Å
Cell b
8.7362
Å
Cell c
6.7044
Å
α angle
89.95
°
β angle
90.05
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3PbBr8
Sn
3.00 · 25.0%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.7862
eV/atom
Corrected total energy
-38.5346
eV
Raw total energy
-38.5346
eV

Electronic Structure

Indirect band gap
1.8921
eV
Direct band gap
1.8921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_97_spg21

Decomposition

PbBr2 SnBr2

Computed at

2025-01-22 07:13:10

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: agm011702963).

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 agm011702963
data_agm011702963
_cell_length_a     8.73621
_cell_length_b     8.73621
_cell_length_c     6.70443
_cell_angle_alpha  89.95178
_cell_angle_beta   90.04822
_cell_angle_gamma  120.31857
_cell_volume       441.70803
_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
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.33326 0.66674 0.75181 1.00000
  Br2 Br 0.66674 0.33326 0.24819 1.00000
  Br3 Br 0.16293 0.33643 0.24197 1.00000
  Br4 Br 0.83707 0.66357 0.75803 1.00000
  Br5 Br 0.16849 0.83151 0.25136 1.00000
  Br6 Br 0.83151 0.16849 0.74864 1.00000
  Br7 Br 0.33643 0.16293 0.75803 1.00000
  Br8 Br 0.66357 0.83707 0.24197 1.00000
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