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SrBrO5

Alexandria ALEX

Alex-ID: agm005229514 · Space group: P-1 (#2)

Basic Information

Formula
SrBrO5
Alex-ID
agm005229514
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.56
ų
Cell a
5.7922
Å
Cell b
7.0645
Å
Cell c
8.9187
Å
α angle
106.58
°
β angle
88.87
°
γ angle
109.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBrO5
Sr
2.00 · 14.3%
Br
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-1.2606
eV/atom
Corrected total energy
-73.9547
eV
Raw total energy
-66.9318
eV

Electronic Structure

Indirect band gap
0.0669
eV
Direct band gap
0.0714
eV
DOS at Fermi level
5.9309
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC5_289_spg2

Decomposition

SrO4 Sr(BrO3)2

Computed at

2023-05-06 21:03:25.887634

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: agm005229514).

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 agm005229514
data_agm005229514
_cell_length_a     5.79219
_cell_length_b     7.06445
_cell_length_c     8.91872
_cell_angle_alpha  106.57755
_cell_angle_beta   88.87298
_cell_angle_gamma  109.94991
_cell_volume       327.55921
_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 0.92367 0.86164 0.72430 1.00000
  Sr2 Sr 0.07633 0.13836 0.27570 1.00000
  Br1 Br 0.37961 0.75422 0.72097 1.00000
  Br2 Br 0.62039 0.24578 0.27903 1.00000
  O1 O 0.30314 0.67939 0.22558 1.00000
  O2 O 0.69686 0.32061 0.77442 1.00000
  O3 O 0.24298 0.56768 0.31549 1.00000
  O4 O 0.75702 0.43232 0.68451 1.00000
  O5 O 0.95535 0.90052 0.45048 1.00000
  O6 O 0.04465 0.09948 0.54952 1.00000
  O7 O 0.89995 0.80773 0.02205 1.00000
  O8 O 0.10005 0.19227 0.97795 1.00000
  O9 O 0.21211 0.35926 0.93894 1.00000
  O10 O 0.78789 0.64074 0.06106 1.00000
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