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SrPbBrO2

Alexandria ALEX

Alex-ID: agm005014385 · Space group: P2_1/m (#11)

Basic Information

Formula
SrPbBrO2
Alex-ID
agm005014385
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
249.89
ų
Cell a
4.3666
Å
Cell b
7.0517
Å
Cell c
8.2088
Å
α angle
81.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPbBrO2
Sr
2.00 · 20.0%
Pb
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-1.9452
eV/atom
Corrected total energy
-53.4266
eV
Raw total energy
-50.6175
eV

Electronic Structure

Indirect band gap
0.0599
eV
Direct band gap
0.1310
eV
DOS at Fermi level
3.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Sr2PbO4 Sr2Pb3O8 Pb3(BrO)2 Sr4Br6O

Computed at

2022-08-04 13:16:01.597320

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: agm005014385).

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 agm005014385
data_agm005014385
_cell_length_a     4.36661
_cell_length_b     7.05167
_cell_length_c     8.20881
_cell_angle_alpha  81.35684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.89431
_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
  Sr1 Sr 0.75000 0.17826 0.59792 1.00000
  Sr2 Sr 0.25000 0.82174 0.40208 1.00000
  Pb1 Pb 0.25000 0.86294 0.88304 1.00000
  Pb2 Pb 0.75000 0.13706 0.11696 1.00000
  Br1 Br 0.75000 0.51862 0.27663 1.00000
  Br2 Br 0.25000 0.48138 0.72337 1.00000
  O1 O 0.75000 0.97773 0.89739 1.00000
  O2 O 0.25000 0.02227 0.10261 1.00000
  O3 O 0.25000 0.00867 0.63339 1.00000
  O4 O 0.75000 0.99133 0.36661 1.00000
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