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Sb2Pb3Br

Alexandria ALEX

Alex-ID: agm005802431 · Space group: P2_1/m (#11)

Basic Information

Formula
Sb2Pb3Br
Alex-ID
agm005802431
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
410.06
ų
Cell a
4.5040
Å
Cell b
7.9276
Å
Cell c
11.8332
Å
α angle
103.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb3Br
Sb
4.00 · 33.3%
Pb
6.00 · 50.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.1874
eV/atom
Corrected total energy
-44.3345
eV
Raw total energy
-44.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
4.7734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1152_spg11

Decomposition

SbPb2Br Sb Pb

Computed at

2023-08-07 06:23:13.986632

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: agm005802431).

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 agm005802431
data_agm005802431
_cell_length_a     4.50405
_cell_length_b     7.92760
_cell_length_c     11.83321
_cell_angle_alpha  103.95094
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.05645
_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
  Sb1 Sb 0.25000 0.74954 0.49827 1.00000
  Sb2 Sb 0.75000 0.25046 0.50173 1.00000
  Sb3 Sb 0.75000 0.01654 0.82730 1.00000
  Sb4 Sb 0.25000 0.98346 0.17270 1.00000
  Pb1 Pb 0.75000 0.64444 0.64757 1.00000
  Pb2 Pb 0.25000 0.35556 0.35243 1.00000
  Pb3 Pb 0.75000 0.87180 0.34351 1.00000
  Pb4 Pb 0.25000 0.12820 0.65649 1.00000
  Pb5 Pb 0.25000 0.21273 0.99113 1.00000
  Pb6 Pb 0.75000 0.78727 0.00887 1.00000
  Br1 Br 0.25000 0.52466 0.83648 1.00000
  Br2 Br 0.75000 0.47534 0.16352 1.00000
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