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Sr4Br6O

Alexandria ALEX

Alex-ID: agm003227906 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Sr4Br6O
Alex-ID
agm003227906
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
696.53
ų
Cell a
9.7515
Å
Cell b
9.7515
Å
Cell c
7.3248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Br6O
Sr
8.00 · 36.4%
Br
12.00 · 54.5%
O
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-2.2562
eV/atom
Corrected total energy
-93.1438
eV
Raw total energy
-91.7392
eV

Electronic Structure

Indirect band gap
3.4769
eV
Direct band gap
3.5346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_121_spg137

Decomposition

Sr4Br6O

Computed at

2021-12-19 16:33:52.076825

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: agm003227906).

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 agm003227906
data_agm003227906
_cell_length_a     9.75151
_cell_length_b     9.75151
_cell_length_c     7.32480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       696.52986
_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 0.00000 0.23033 0.34486 1.00000
  Sr2 Sr 0.73033 0.50000 0.84486 1.00000
  Sr3 Sr 0.26967 0.50000 0.84486 1.00000
  Sr4 Sr 0.00000 0.76967 0.34486 1.00000
  Sr5 Sr 0.50000 0.73033 0.15514 1.00000
  Sr6 Sr 0.23033 0.00000 0.65514 1.00000
  Sr7 Sr 0.76967 0.00000 0.65514 1.00000
  Sr8 Sr 0.50000 0.26967 0.15514 1.00000
  Br1 Br 0.70394 0.29606 0.50000 1.00000
  Br2 Br 0.29606 0.29606 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.62500 1.00000
  Br4 Br 0.00000 0.50000 0.12500 1.00000
  Br5 Br 0.29606 0.70394 0.50000 1.00000
  Br6 Br 0.70394 0.70394 0.50000 1.00000
  Br7 Br 0.79606 0.79606 0.00000 1.00000
  Br8 Br 0.20394 0.79606 0.00000 1.00000
  Br9 Br 0.50000 0.00000 0.87500 1.00000
  Br10 Br 0.50000 0.00000 0.37500 1.00000
  Br11 Br 0.79606 0.20394 0.00000 1.00000
  Br12 Br 0.20394 0.20394 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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