Ba3CoOs2O9

Alexandria ALEX

Alex-ID: agm044453701 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula

Ba3CoOs2O9

Alex-ID

agm044453701

Elements

Sites

Space group

P6_3mc (#186)

Crystal system

hexagonal

Volume

417.40

Å³

Cell a

5.8076

Cell b

5.8076

Cell c

14.2897

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3CoOs2O9

6.00 · 20.0%

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.2279

eV/atom

Corrected total energy

-226.7871

Raw total energy

-210.3979

Electronic Structure

Indirect band gap

0.4018

Direct band gap

0.6200

DOS at Fermi level

-0.0913

Total magnetisation

6.1130

μB

Additional Information

Prototype ID

AB2C3D9_2_spg186

Decomposition

Ba3CoOs2O9

Computed at

2024-12-20 05:56:18

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: agm044453701).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044453701
data_agm044453701
_cell_length_a     5.80764
_cell_length_b     5.80764
_cell_length_c     14.28970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       417.40119
_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 0.66667 0.33333 0.59087 1.00000
  Ba2 Ba 0.33333 0.66667 0.40044 1.00000
  Ba3 Ba 0.33333 0.66667 0.09087 1.00000
  Ba4 Ba 0.66667 0.33333 0.90044 1.00000
  Ba5 Ba 0.00000 0.00000 0.75543 1.00000
  Ba6 Ba 0.00000 0.00000 0.25543 1.00000
  Co1 Co 0.66667 0.33333 0.34837 1.00000
  Co2 Co 0.33333 0.66667 0.84837 1.00000
  Os1 Os 0.00000 0.00000 0.50281 1.00000
  Os2 Os 0.00000 0.00000 0.00281 1.00000
  Os3 Os 0.33333 0.66667 0.65898 1.00000
  Os4 Os 0.66667 0.33333 0.15898 1.00000
  O1 O 0.48723 0.97446 0.74317 1.00000
  O2 O 0.48723 0.51277 0.74317 1.00000
  O3 O 0.02554 0.51277 0.74317 1.00000
  O4 O 0.51277 0.02554 0.24317 1.00000
  O5 O 0.51277 0.48723 0.24317 1.00000
  O6 O 0.97446 0.48723 0.24317 1.00000
  O7 O 0.16607 0.33214 0.58137 1.00000
  O8 O 0.16607 0.83393 0.58137 1.00000
  O9 O 0.66786 0.83393 0.58137 1.00000
  O10 O 0.84152 0.68304 0.42350 1.00000
  O11 O 0.84152 0.15848 0.42350 1.00000
  O12 O 0.31696 0.15848 0.42350 1.00000
  O13 O 0.83393 0.66786 0.08137 1.00000
  O14 O 0.83393 0.16607 0.08137 1.00000
  O15 O 0.33214 0.16607 0.08137 1.00000
  O16 O 0.15848 0.31696 0.92350 1.00000
  O17 O 0.15848 0.84152 0.92350 1.00000
  O18 O 0.68304 0.84152 0.92350 1.00000

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