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Sr(BrO3)2

Alexandria ALEX

Alex-ID: agm005686087 · Space group: C2/c (#15)

Basic Information

Formula
Sr(BrO3)2
Alex-ID
agm005686087
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.13
ų
Cell a
7.2342
Å
Cell b
7.2342
Å
Cell c
7.6412
Å
α angle
101.14
°
β angle
114.35
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BrO3)2
Sr
2.00 · 11.1%
Br
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1407
eV/atom
Corrected total energy
-90.1012
eV
Raw total energy
-81.6737
eV

Electronic Structure

Indirect band gap
3.9541
eV
Direct band gap
3.9698
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1525_spg15

Decomposition

Sr(BrO3)2

Computed at

2023-07-09 01:07:19.760494

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: agm005686087).

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 agm005686087
data_agm005686087
_cell_length_a     7.23422
_cell_length_b     7.23422
_cell_length_c     7.64125
_cell_angle_alpha  101.13655
_cell_angle_beta   114.34677
_cell_angle_gamma  111.13283
_cell_volume       311.13380
_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 0.40993 0.15993 0.25000 1.00000
  Sr2 Sr 0.59007 0.84007 0.75000 1.00000
  Br1 Br 0.48597 0.29582 0.80449 1.00000
  Br2 Br 0.99133 0.68148 0.69551 1.00000
  Br3 Br 0.51403 0.70418 0.19551 1.00000
  Br4 Br 0.00867 0.31852 0.30449 1.00000
  O1 O 0.57635 0.20543 0.99606 1.00000
  O2 O 0.70937 0.58029 0.50394 1.00000
  O3 O 0.42365 0.79457 0.00394 1.00000
  O4 O 0.29063 0.41971 0.49606 1.00000
  O5 O 0.55515 0.17928 0.64420 1.00000
  O6 O 0.03508 0.91094 0.85580 1.00000
  O7 O 0.44485 0.82072 0.35580 1.00000
  O8 O 0.96492 0.08906 0.14420 1.00000
  O9 O 0.67960 0.56183 0.91683 1.00000
  O10 O 0.14499 0.76276 0.58317 1.00000
  O11 O 0.32040 0.43817 0.08317 1.00000
  O12 O 0.85501 0.23724 0.41683 1.00000
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