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Pb3BrO3

Alexandria ALEX

Alex-ID: agm005258689 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pb3BrO3
Alex-ID
agm005258689
Elements
3
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
679.89
ų
Cell a
6.0151
Å
Cell b
6.8877
Å
Cell c
16.4103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3BrO3
Pb
12.00 · 42.9%
Br
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-1.2620
eV/atom
Corrected total energy
-146.0269
eV
Raw total energy
-137.5995
eV

Electronic Structure

Indirect band gap
0.7181
eV
Direct band gap
0.8722
eV
DOS at Fermi level
-0.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_177_spg26

Decomposition

Pb3O4 Pb3(BrO)2

Computed at

2023-05-12 00:59:33.109534

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: agm005258689).

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 agm005258689
data_agm005258689
_cell_length_a     6.01513
_cell_length_b     6.88771
_cell_length_c     16.41032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       679.88722
_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 0.50000 0.39215 0.19502 1.00000
  Pb2 Pb 0.50000 0.60785 0.69502 1.00000
  Pb3 Pb 0.50000 0.85790 0.08380 1.00000
  Pb4 Pb 0.50000 0.14210 0.58380 1.00000
  Pb5 Pb 0.50000 0.57324 0.44546 1.00000
  Pb6 Pb 0.50000 0.42676 0.94546 1.00000
  Pb7 Pb 0.00000 0.55090 0.08320 1.00000
  Pb8 Pb 0.00000 0.44910 0.58320 1.00000
  Pb9 Pb 0.00000 0.78558 0.27503 1.00000
  Pb10 Pb 0.00000 0.21442 0.77503 1.00000
  Pb11 Pb 0.00000 0.75397 0.88895 1.00000
  Pb12 Pb 0.00000 0.24603 0.38895 1.00000
  Br1 Br 0.00000 0.16850 0.13379 1.00000
  Br2 Br 0.00000 0.83150 0.63379 1.00000
  Br3 Br 0.50000 0.99971 0.84105 1.00000
  Br4 Br 0.50000 0.00029 0.34105 1.00000
  O1 O 0.24027 0.32656 0.49796 1.00000
  O2 O 0.75973 0.32656 0.49796 1.00000
  O3 O 0.75973 0.67344 0.99796 1.00000
  O4 O 0.24027 0.67344 0.99796 1.00000
  O5 O 0.24437 0.65179 0.17136 1.00000
  O6 O 0.75563 0.65179 0.17136 1.00000
  O7 O 0.75563 0.34821 0.67136 1.00000
  O8 O 0.24437 0.34821 0.67136 1.00000
  O9 O 0.00000 0.55391 0.36358 1.00000
  O10 O 0.00000 0.44609 0.86358 1.00000
  O11 O 0.50000 0.30697 0.06682 1.00000
  O12 O 0.50000 0.69303 0.56682 1.00000
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