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SrBr2O7

Alexandria ALEX

Alex-ID: agm005264739 · Space group: C2/c (#15)

Basic Information

Formula
SrBr2O7
Alex-ID
agm005264739
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.23
ų
Cell a
7.3057
Å
Cell b
7.3057
Å
Cell c
8.4684
Å
α angle
58.41
°
β angle
58.41
°
γ angle
66.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBr2O7
Sr
2.00 · 10.0%
Br
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
-0.8250
eV/atom
Corrected total energy
-95.9854
eV
Raw total energy
-86.1533
eV

Electronic Structure

Indirect band gap
0.7491
eV
Direct band gap
0.7914
eV
DOS at Fermi level
-0.2107
Total magnetisation
4.0055
μB

Additional Information

Prototype ID

AB2C7_148_spg15

Decomposition

Sr(BrO3)2 SrO12 BrO4

Computed at

2023-05-08 13:40:10.750388

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: agm005264739).

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 agm005264739
data_agm005264739
_cell_length_a     7.30573
_cell_length_b     7.30573
_cell_length_c     8.46842
_cell_angle_alpha  58.41402
_cell_angle_beta   58.41402
_cell_angle_gamma  66.57392
_cell_volume       323.22700
_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 0.65916 0.34084 0.75000 1.00000
  Sr2 Sr 0.34084 0.65916 0.25000 1.00000
  Br1 Br 0.21127 0.17501 0.79989 1.00000
  Br2 Br 0.17501 0.21127 0.29989 1.00000
  Br3 Br 0.78873 0.82499 0.20011 1.00000
  Br4 Br 0.82499 0.78873 0.70011 1.00000
  O1 O 0.29188 0.09162 0.98514 1.00000
  O2 O 0.09162 0.29188 0.48514 1.00000
  O3 O 0.70812 0.90838 0.01486 1.00000
  O4 O 0.90838 0.70812 0.51486 1.00000
  O5 O 0.94042 0.26040 0.89768 1.00000
  O6 O 0.26040 0.94042 0.39768 1.00000
  O7 O 0.05958 0.73960 0.10232 1.00000
  O8 O 0.73960 0.05958 0.60232 1.00000
  O9 O 0.32028 0.40647 0.63221 1.00000
  O10 O 0.40647 0.32028 0.13221 1.00000
  O11 O 0.67972 0.59353 0.36779 1.00000
  O12 O 0.59353 0.67972 0.86779 1.00000
  O13 O 0.33073 0.66927 0.75000 1.00000
  O14 O 0.66927 0.33073 0.25000 1.00000
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