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Sb2Pb2Br

Alexandria ALEX

Alex-ID: agm002913086 · Space group: I4/mmm (#139)

Basic Information

Formula
Sb2Pb2Br
Alex-ID
agm002913086
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.00
ų
Cell a
4.5974
Å
Cell b
4.5974
Å
Cell c
8.6316
Å
α angle
74.56
°
β angle
74.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb2Br
Pb
2.00 · 40.0%
Sb
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-18.3318
eV
Raw total energy
-18.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

SbPb2Br Sb

Computed at

2017-01-11 16:36:29

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: agm002913086).

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 agm002913086
data_agm002913086
_cell_length_a     4.59735
_cell_length_b     4.59735
_cell_length_c     8.63160
_cell_angle_alpha  74.55523
_cell_angle_beta   74.55523
_cell_angle_gamma  90.00000
_cell_volume       169.00142
_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
  Pb1 Pb 0.38896 0.38896 0.22208 1.00000
  Pb2 Pb 0.61104 0.61104 0.77792 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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