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HEAS Data Platform · Materials Science Database

Sr3CoBiOsO9

Alexandria ALEX

Alex-ID: agm011002188 · Space group: Cc (#9)

Basic Information

Formula
Sr3CoBiOsO9
Alex-ID
agm011002188
Elements
5
Sites
30
Space group
Cc (#9)
Crystal system
monoclinic
Volume
451.30
ų
Cell a
5.7629
Å
Cell b
5.7629
Å
Cell c
15.5541
Å
α angle
88.88
°
β angle
91.12
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CoBiOsO9
Sr
6.00 · 20.0%
Co
2.00 · 6.7%
Bi
2.00 · 6.7%
Os
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-2.2477
eV/atom
Corrected total energy
-211.2835
eV
Raw total energy
-194.8943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
8.4245
Total magnetisation
8.1078
μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

Sr2CoOsO6 Sr(BiO2)2 Sr11(OsO6)4 Co3O4 Bi2O3

Computed at

2025-01-06 20:52:09

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: agm011002188).

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 agm011002188
data_agm011002188
_cell_length_a     5.76293
_cell_length_b     5.76293
_cell_length_c     15.55409
_cell_angle_alpha  88.88189
_cell_angle_beta   91.11811
_cell_angle_gamma  60.96034
_cell_volume       451.29642
_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 0.30867 0.33719 0.60377 1.00000
  Sr2 Sr 0.37058 0.30570 0.86236 1.00000
  Sr3 Sr 0.69430 0.62942 0.36236 1.00000
  Sr4 Sr 0.66281 0.69133 0.10377 1.00000
  Sr5 Sr 0.98487 0.00019 0.74787 1.00000
  Sr6 Sr 0.99981 0.01513 0.24787 1.00000
  Co1 Co 0.32512 0.29485 0.37261 1.00000
  Co2 Co 0.70515 0.67488 0.87261 1.00000
  Bi1 Bi 0.00327 0.96698 0.48738 1.00000
  Bi2 Bi 0.03302 0.99673 0.98738 1.00000
  Os1 Os 0.32737 0.36597 0.16517 1.00000
  Os2 Os 0.63403 0.67263 0.66517 1.00000
  O1 O 0.69732 0.47203 0.56950 1.00000
  O2 O 0.43778 0.89819 0.95904 1.00000
  O3 O 0.10181 0.56222 0.45904 1.00000
  O4 O 0.52797 0.30268 0.06950 1.00000
  O5 O 0.27748 0.92110 0.62034 1.00000
  O6 O 0.82752 0.29841 0.88408 1.00000
  O7 O 0.70159 0.17248 0.38408 1.00000
  O8 O 0.07890 0.72252 0.12034 1.00000
  O9 O 0.75293 0.90616 0.62023 1.00000
  O10 O 0.01219 0.73705 0.89156 1.00000
  O11 O 0.26295 0.98781 0.39156 1.00000
  O12 O 0.09384 0.24707 0.12023 1.00000
  O13 O 0.49424 0.47677 0.72596 1.00000
  O14 O 0.52323 0.50576 0.22596 1.00000
  O15 O 0.52651 0.90587 0.76914 1.00000
  O16 O 0.97466 0.46216 0.72025 1.00000
  O17 O 0.53784 0.02534 0.22025 1.00000
  O18 O 0.09413 0.47349 0.26914 1.00000
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