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Ba4Os2O9

Alexandria ALEX

Alex-ID: agm010915040 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ba4Os2O9
Alex-ID
agm010915040
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
520.30
ų
Cell a
6.0415
Å
Cell b
6.0415
Å
Cell c
16.4602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Os2O9
Ba
8.00 · 26.7%
Os
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.4284
eV/atom
Corrected total energy
-222.4005
eV
Raw total energy
-209.7593
eV

Electronic Structure

Indirect band gap
0.4321
eV
Direct band gap
0.4613
eV
DOS at Fermi level
-0.1885
Total magnetisation
8.0208
μB

Additional Information

Prototype ID

A2B4C9_2_spg2

Decomposition

Ba11(OsO6)4 Ba2(OsO3)3 Os

Computed at

2024-10-31 21:02:44.139932

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: agm010915040).

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 agm010915040
data_agm010915040
_cell_length_a     6.04149
_cell_length_b     6.04149
_cell_length_c     16.46021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       520.30100
_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 0.62632 1.00000
  Ba2 Ba 0.33333 0.66667 0.37368 1.00000
  Ba3 Ba 0.33333 0.66667 0.12632 1.00000
  Ba4 Ba 0.66667 0.33333 0.87368 1.00000
  Ba5 Ba 0.00000 0.00000 0.75000 1.00000
  Ba6 Ba 0.00000 0.00000 0.25000 1.00000
  Ba7 Ba 0.00000 0.00000 0.50000 1.00000
  Ba8 Ba 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.67293 1.00000
  Os2 Os 0.33333 0.66667 0.82707 1.00000
  Os3 Os 0.66667 0.33333 0.17293 1.00000
  Os4 Os 0.66667 0.33333 0.32707 1.00000
  O1 O 0.82097 0.64194 0.38936 1.00000
  O2 O 0.82097 0.17903 0.38936 1.00000
  O3 O 0.35806 0.17903 0.38936 1.00000
  O4 O 0.17903 0.35806 0.61064 1.00000
  O5 O 0.17903 0.82097 0.61064 1.00000
  O6 O 0.64194 0.82097 0.61064 1.00000
  O7 O 0.17903 0.35806 0.88936 1.00000
  O8 O 0.17903 0.82097 0.88936 1.00000
  O9 O 0.64194 0.82097 0.88936 1.00000
  O10 O 0.82097 0.64194 0.11064 1.00000
  O11 O 0.82097 0.17903 0.11064 1.00000
  O12 O 0.35806 0.17903 0.11064 1.00000
  O13 O 0.49417 0.98834 0.75000 1.00000
  O14 O 0.49417 0.50583 0.75000 1.00000
  O15 O 0.01166 0.50583 0.75000 1.00000
  O16 O 0.50583 0.01166 0.25000 1.00000
  O17 O 0.50583 0.49417 0.25000 1.00000
  O18 O 0.98834 0.49417 0.25000 1.00000
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