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BaOs5

Alexandria ALEX

Alex-ID: agm005467566 · Space group: P6/mmm (#191)

Basic Information

Formula
BaOs5
Alex-ID
agm005467566
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
111.33
ų
Cell a
5.4251
Å
Cell b
5.4251
Å
Cell c
4.3679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaOs5
Ba
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.7584
eV/atom
Formation energy
0.7584
eV/atom
Corrected total energy
-53.5210
eV
Raw total energy
-53.5210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2968
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Os Ba

Computed at

2023-03-18 06:39:09.626704

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: agm005467566).

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 agm005467566
data_agm005467566
_cell_length_a     5.42512
_cell_length_b     5.42512
_cell_length_c     4.36785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       111.33112
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.00000 1.00000
  Os2 Os 0.66667 0.33333 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
  Os4 Os 0.00000 0.50000 0.50000 1.00000
  Os5 Os 0.50000 0.50000 0.50000 1.00000
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