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BaPbBr3

Alexandria ALEX

Alex-ID: agm005409870 · Space group: Pm-3m (#221)

Basic Information

Formula
BaPbBr3
Alex-ID
agm005409870
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
211.37
ų
Cell a
5.9569
Å
Cell b
5.9569
Å
Cell c
5.9569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPbBr3
Ba
1.00 · 20.0%
Pb
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5902
eV/atom
Formation energy
-1.0142
eV/atom
Corrected total energy
-15.7209
eV
Raw total energy
-15.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

PbBr2 Pb BaBr2

Computed at

2023-03-19 08:54:32.172527

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: agm005409870).

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 agm005409870
data_agm005409870
_cell_length_a     5.95685
_cell_length_b     5.95685
_cell_length_c     5.95685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.37331
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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