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PbBr2O7

Alexandria ALEX

Alex-ID: agm005236095 · Space group: C2/c (#15)

Basic Information

Formula
PbBr2O7
Alex-ID
agm005236095
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.48
ų
Cell a
7.3449
Å
Cell b
7.3449
Å
Cell c
8.6415
Å
α angle
57.74
°
β angle
57.74
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr2O7
Pb
2.00 · 10.0%
Br
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-91.0655
eV
Raw total energy
-81.2334
eV

Electronic Structure

Indirect band gap
0.5511
eV
Direct band gap
0.5524
eV
DOS at Fermi level
-0.3199
Total magnetisation
4.0039
μB

Additional Information

Prototype ID

AB2C7_148_spg15

Decomposition

PbO2 Pb(BrO)2 BrO4

Computed at

2023-05-08 13:47:55.242599

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: agm005236095).

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 agm005236095
data_agm005236095
_cell_length_a     7.34495
_cell_length_b     7.34495
_cell_length_c     8.64154
_cell_angle_alpha  57.74488
_cell_angle_beta   57.74488
_cell_angle_gamma  65.22132
_cell_volume       327.48124
_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 0.63832 0.36168 0.75000 1.00000
  Pb2 Pb 0.36168 0.63832 0.25000 1.00000
  Br1 Br 0.20351 0.18570 0.80763 1.00000
  Br2 Br 0.18570 0.20351 0.30763 1.00000
  Br3 Br 0.79649 0.81430 0.19237 1.00000
  Br4 Br 0.81430 0.79649 0.69237 1.00000
  O1 O 0.28515 0.10854 0.98690 1.00000
  O2 O 0.10854 0.28515 0.48690 1.00000
  O3 O 0.71484 0.89146 0.01310 1.00000
  O4 O 0.89146 0.71484 0.51310 1.00000
  O5 O 0.92898 0.26689 0.90557 1.00000
  O6 O 0.26689 0.92898 0.40557 1.00000
  O7 O 0.07102 0.73311 0.09443 1.00000
  O8 O 0.73311 0.07102 0.59443 1.00000
  O9 O 0.30409 0.42247 0.63804 1.00000
  O10 O 0.42247 0.30409 0.13804 1.00000
  O11 O 0.69591 0.57753 0.36196 1.00000
  O12 O 0.57753 0.69591 0.86196 1.00000
  O13 O 0.31243 0.68757 0.75000 1.00000
  O14 O 0.68757 0.31243 0.25000 1.00000
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