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SrBBrO2

Alexandria ALEX

Alex-ID: agm005014366 · Space group: P2_1/m (#11)

Basic Information

Formula
SrBBrO2
Alex-ID
agm005014366
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.27
ų
Cell a
4.1656
Å
Cell b
8.7503
Å
Cell c
5.5950
Å
α angle
118.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBBrO2
Sr
2.00 · 20.0%
B
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-2.6659
eV/atom
Corrected total energy
-66.5716
eV
Raw total energy
-63.7625
eV

Electronic Structure

Indirect band gap
3.9641
eV
Direct band gap
3.9641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_30_spg11

Decomposition

SrBr2 Sr2B5BrO9 Sr2B2O5

Computed at

2022-07-03 22:51:27.636929

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: agm005014366).

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 agm005014366
data_agm005014366
_cell_length_a     4.16561
_cell_length_b     8.75033
_cell_length_c     5.59501
_cell_angle_alpha  118.47346
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.27173
_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 0.23769 0.56054 1.00000
  Sr2 Sr 0.25000 0.76231 0.43946 1.00000
  B1 B 0.25000 0.14391 0.99368 1.00000
  B2 B 0.75000 0.85609 0.00632 1.00000
  Br1 Br 0.75000 0.43755 0.20204 1.00000
  Br2 Br 0.25000 0.56245 0.79796 1.00000
  O1 O 0.75000 0.85526 0.77852 1.00000
  O2 O 0.25000 0.14474 0.22148 1.00000
  O3 O 0.25000 0.11719 0.74759 1.00000
  O4 O 0.75000 0.88281 0.25241 1.00000
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