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SrInBrO2

Alexandria ALEX

Alex-ID: agm005014381 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrInBrO2
Alex-ID
agm005014381
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.58
ų
Cell a
4.2680
Å
Cell b
6.9926
Å
Cell c
8.3328
Å
α angle
99.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrInBrO2
Sr
2.00 · 20.0%
In
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-2.2119
eV/atom
Corrected total energy
-54.2158
eV
Raw total energy
-51.4066
eV

Electronic Structure

Indirect band gap
2.2349
eV
Direct band gap
2.4855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

Sr4Br6O SrIn2O4 In2O3

Computed at

2022-07-04 20:52:13.622484

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: agm005014381).

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 agm005014381
data_agm005014381
_cell_length_a     4.26798
_cell_length_b     6.99260
_cell_length_c     8.33283
_cell_angle_alpha  99.06985
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.57786
_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 0.19874 0.61876 1.00000
  Sr2 Sr 0.25000 0.80126 0.38124 1.00000
  In1 In 0.25000 0.94305 0.85273 1.00000
  In2 In 0.75000 0.05695 0.14727 1.00000
  Br1 Br 0.75000 0.44107 0.27675 1.00000
  Br2 Br 0.25000 0.55893 0.72325 1.00000
  O1 O 0.75000 0.03765 0.89226 1.00000
  O2 O 0.25000 0.96235 0.10774 1.00000
  O3 O 0.25000 0.03682 0.63264 1.00000
  O4 O 0.75000 0.96318 0.36736 1.00000
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