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Ba7Os4Br2O15

Alexandria ALEX

Alex-ID: agm008654483 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba7Os4Br2O15
Alex-ID
agm008654483
Elements
4
Sites
28
Space group
R-3m (#166)
Crystal system
trigonal
Volume
535.31
ų
Cell a
17.9746
Å
Cell b
17.9746
Å
Cell c
17.9746
Å
α angle
18.95
°
β angle
18.95
°
γ angle
18.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Os4Br2O15
Ba
7.00 · 25.0%
Os
4.00 · 14.3%
Br
2.00 · 7.1%
O
15.00 · 53.6%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-2.3069
eV/atom
Corrected total energy
-200.6908
eV
Raw total energy
-190.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9966
Total magnetisation
5.2509
μB

Additional Information

Prototype ID

A2B4C7D15_0_spg166

Decomposition

Ba11(OsO6)4 Ba5Os2Br2O9 Ba5Os3BrO15 Os

Computed at

2024-12-22 19:50:17

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: agm008654483).

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 agm008654483
data_agm008654483
_cell_length_a     17.97455
_cell_length_b     17.97455
_cell_length_c     17.97455
_cell_angle_alpha  18.95178
_cell_angle_beta   18.95178
_cell_angle_gamma  18.95178
_cell_volume       535.30817
_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
  Ba1 Ba 0.71308 0.71308 0.71308 1.00000
  Ba2 Ba 0.08224 0.08224 0.08224 1.00000
  Ba3 Ba 0.20951 0.20951 0.20951 1.00000
  Ba4 Ba 0.91776 0.91776 0.91776 1.00000
  Ba5 Ba 0.28692 0.28692 0.28692 1.00000
  Ba6 Ba 0.00000 0.00000 0.00000 1.00000
  Ba7 Ba 0.79049 0.79049 0.79049 1.00000
  Os1 Os 0.40238 0.40238 0.40238 1.00000
  Os2 Os 0.64586 0.64586 0.64586 1.00000
  Os3 Os 0.59762 0.59762 0.59762 1.00000
  Os4 Os 0.35414 0.35414 0.35414 1.00000
  Br1 Br 0.85550 0.85550 0.85550 1.00000
  Br2 Br 0.14450 0.14450 0.14450 1.00000
  O1 O 0.78128 0.30537 0.78128 1.00000
  O2 O 0.58037 0.58037 0.10530 1.00000
  O3 O 0.41963 0.89470 0.41963 1.00000
  O4 O 0.10530 0.58037 0.58037 1.00000
  O5 O 0.41963 0.41963 0.89470 1.00000
  O6 O 0.21872 0.69463 0.21872 1.00000
  O7 O 0.58037 0.10530 0.58037 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
  O9 O 0.69463 0.21872 0.21872 1.00000
  O10 O 0.30537 0.78128 0.78128 1.00000
  O11 O 0.21872 0.21872 0.69463 1.00000
  O12 O 0.89470 0.41963 0.41963 1.00000
  O13 O 0.78128 0.78128 0.30537 1.00000
  O14 O 0.50000 0.00000 0.50000 1.00000
  O15 O 0.50000 0.50000 0.00000 1.00000
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