Navigation

HEAS Data Platform · Materials Science Database

Pb2Br2O

Alexandria ALEX

Alex-ID: agm024585988 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pb2Br2O
Alex-ID
agm024585988
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.40
ų
Cell a
8.5822
Å
Cell b
8.5822
Å
Cell c
9.5857
Å
α angle
88.98
°
β angle
88.98
°
γ angle
28.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Br2O
Pb
4.00 · 40.0%
Br
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1913
eV/atom
Corrected total energy
-43.3546
eV
Raw total energy
-41.9500
eV

Electronic Structure

Indirect band gap
2.6438
eV
Direct band gap
2.7516
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_413_spg2

Decomposition

Pb2Br2O

Computed at

2024-10-31 23:39:01.642652

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: agm024585988).

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 agm024585988
data_agm024585988
_cell_length_a     8.58224
_cell_length_b     8.58224
_cell_length_c     9.58570
_cell_angle_alpha  88.97809
_cell_angle_beta   88.97809
_cell_angle_gamma  28.18321
_cell_volume       333.39734
_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 0.33799 0.33799 0.80125 1.00000
  Pb2 Pb 0.66201 0.66201 0.19875 1.00000
  Pb3 Pb 0.16220 0.16220 0.55250 1.00000
  Pb4 Pb 0.83780 0.83780 0.44750 1.00000
  Br1 Br 0.30206 0.30206 0.17724 1.00000
  Br2 Br 0.69794 0.69794 0.82276 1.00000
  Br3 Br 0.03940 0.03940 0.27855 1.00000
  Br4 Br 0.96060 0.96060 0.72145 1.00000
  O1 O 0.69803 0.69803 0.42734 1.00000
  O2 O 0.30197 0.30197 0.57266 1.00000
Get direct link