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Sr5Re3BrO15

Alexandria ALEX

Alex-ID: agm005285331 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sr5Re3BrO15
Alex-ID
agm005285331
Elements
4
Sites
96
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,540.69
ų
Cell a
7.5914
Å
Cell b
10.7431
Å
Cell c
18.8915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Re3BrO15
Sr
20.00 · 20.8%
Re
12.00 · 12.5%
Br
4.00 · 4.2%
O
60.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7342
eV/atom
Corrected total energy
-749.8304
eV
Raw total energy
-707.6930
eV

Electronic Structure

Indirect band gap
1.8084
eV
Direct band gap
1.8084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5D15_2_spg62

Decomposition

Sr5Re3BrO15

Computed at

2023-05-02 15:12:55.602772

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: agm005285331).

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 agm005285331
data_agm005285331
_cell_length_a     7.59137
_cell_length_b     10.74309
_cell_length_c     18.89145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1540.68912
_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 0.26744 0.39134 0.10534 1.00000
  Sr2 Sr 0.73256 0.60866 0.89466 1.00000
  Sr3 Sr 0.23256 0.89134 0.89466 1.00000
  Sr4 Sr 0.73256 0.60866 0.60534 1.00000
  Sr5 Sr 0.76744 0.10866 0.10534 1.00000
  Sr6 Sr 0.26744 0.39134 0.39466 1.00000
  Sr7 Sr 0.76744 0.10866 0.39466 1.00000
  Sr8 Sr 0.23256 0.89134 0.60534 1.00000
  Sr9 Sr 0.31047 0.48749 0.75000 1.00000
  Sr10 Sr 0.68953 0.51251 0.25000 1.00000
  Sr11 Sr 0.18953 0.98749 0.25000 1.00000
  Sr12 Sr 0.81047 0.01251 0.75000 1.00000
  Sr13 Sr 0.00284 0.25330 0.58436 1.00000
  Sr14 Sr 0.99716 0.74670 0.41564 1.00000
  Sr15 Sr 0.49716 0.75330 0.41564 1.00000
  Sr16 Sr 0.99716 0.74670 0.08436 1.00000
  Sr17 Sr 0.50284 0.24670 0.58436 1.00000
  Sr18 Sr 0.00284 0.25330 0.91564 1.00000
  Sr19 Sr 0.50284 0.24670 0.91564 1.00000
  Sr20 Sr 0.49716 0.75330 0.08436 1.00000
  Re1 Re 0.23857 0.15195 0.75000 1.00000
  Re2 Re 0.76143 0.84805 0.25000 1.00000
  Re3 Re 0.26143 0.65195 0.25000 1.00000
  Re4 Re 0.73857 0.34805 0.75000 1.00000
  Re5 Re 0.20415 0.55764 0.55732 1.00000
  Re6 Re 0.79585 0.44236 0.44268 1.00000
  Re7 Re 0.29585 0.05764 0.44268 1.00000
  Re8 Re 0.79585 0.44236 0.05732 1.00000
  Re9 Re 0.70415 0.94236 0.55732 1.00000
  Re10 Re 0.20415 0.55764 0.94268 1.00000
  Re11 Re 0.70415 0.94236 0.94268 1.00000
  Re12 Re 0.29585 0.05764 0.05732 1.00000
  Br1 Br 0.12056 0.75765 0.75000 1.00000
  Br2 Br 0.87944 0.24235 0.25000 1.00000
  Br3 Br 0.37944 0.25765 0.25000 1.00000
  Br4 Br 0.62056 0.74235 0.75000 1.00000
  O1 O 0.13264 0.09821 0.12001 1.00000
  O2 O 0.86736 0.90179 0.87999 1.00000
  O3 O 0.36736 0.59821 0.87999 1.00000
  O4 O 0.86736 0.90179 0.62001 1.00000
  O5 O 0.63264 0.40179 0.12001 1.00000
  O6 O 0.13264 0.09821 0.37999 1.00000
  O7 O 0.63264 0.40179 0.37999 1.00000
  O8 O 0.36736 0.59821 0.62001 1.00000
  O9 O 0.21749 0.10044 0.53239 1.00000
  O10 O 0.78251 0.89956 0.46761 1.00000
  O11 O 0.28251 0.60044 0.46761 1.00000
  O12 O 0.78251 0.89956 0.03239 1.00000
  O13 O 0.71749 0.39956 0.53239 1.00000
  O14 O 0.21749 0.10044 0.96761 1.00000
  O15 O 0.71749 0.39956 0.96761 1.00000
  O16 O 0.28251 0.60044 0.03239 1.00000
  O17 O 0.43921 0.07237 0.75000 1.00000
  O18 O 0.56079 0.92763 0.25000 1.00000
  O19 O 0.06079 0.57237 0.25000 1.00000
  O20 O 0.93921 0.42763 0.75000 1.00000
  O21 O 0.26305 0.27846 0.68266 1.00000
  O22 O 0.73695 0.72154 0.31734 1.00000
  O23 O 0.23695 0.77846 0.31734 1.00000
  O24 O 0.73695 0.72154 0.18266 1.00000
  O25 O 0.76305 0.22154 0.68266 1.00000
  O26 O 0.26305 0.27846 0.81734 1.00000
  O27 O 0.76305 0.22154 0.81734 1.00000
  O28 O 0.23695 0.77846 0.18266 1.00000
  O29 O 0.02249 0.48730 0.60775 1.00000
  O30 O 0.97751 0.51270 0.39225 1.00000
  O31 O 0.47751 0.98730 0.39225 1.00000
  O32 O 0.97751 0.51270 0.10775 1.00000
  O33 O 0.52249 0.01270 0.60775 1.00000
  O34 O 0.02249 0.48730 0.89225 1.00000
  O35 O 0.52249 0.01270 0.89225 1.00000
  O36 O 0.47751 0.98730 0.10775 1.00000
  O37 O 0.06273 0.69803 0.55241 1.00000
  O38 O 0.93727 0.30197 0.44759 1.00000
  O39 O 0.43727 0.19803 0.44759 1.00000
  O40 O 0.93727 0.30197 0.05241 1.00000
  O41 O 0.56273 0.80197 0.55241 1.00000
  O42 O 0.06273 0.69803 0.94759 1.00000
  O43 O 0.56273 0.80197 0.94759 1.00000
  O44 O 0.43727 0.19803 0.05241 1.00000
  O45 O 0.09877 0.07349 0.68280 1.00000
  O46 O 0.90123 0.92651 0.31720 1.00000
  O47 O 0.40123 0.57349 0.31720 1.00000
  O48 O 0.90123 0.92651 0.18280 1.00000
  O49 O 0.59877 0.42651 0.68280 1.00000
  O50 O 0.09877 0.07349 0.81720 1.00000
  O51 O 0.59877 0.42651 0.81720 1.00000
  O52 O 0.40123 0.57349 0.18280 1.00000
  O53 O 0.26027 0.39435 0.53132 1.00000
  O54 O 0.73973 0.60565 0.46868 1.00000
  O55 O 0.23973 0.89435 0.46868 1.00000
  O56 O 0.73973 0.60565 0.03132 1.00000
  O57 O 0.76027 0.10565 0.53132 1.00000
  O58 O 0.26027 0.39435 0.96868 1.00000
  O59 O 0.76027 0.10565 0.96868 1.00000
  O60 O 0.23973 0.89435 0.03132 1.00000
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