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BaOs3

Alexandria ALEX

Alex-ID: agm005495384 · Space group: Cmcm (#63)

Basic Information

Formula
BaOs3
Alex-ID
agm005495384
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.23
ų
Cell a
7.2290
Å
Cell b
7.2290
Å
Cell c
4.3856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaOs3
Ba
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
1.0388
eV/atom
Formation energy
1.0388
eV/atom
Corrected total energy
-62.9136
eV
Raw total energy
-62.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.7139
Total magnetisation
0.8951
μB

Additional Information

Prototype ID

AB3_26_spg194

Decomposition

Os Ba

Computed at

2023-03-18 08:43:41.992007

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: agm005495384).

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 agm005495384
data_agm005495384
_cell_length_a     7.22901
_cell_length_b     7.22901
_cell_length_c     4.38559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.28096
_cell_volume       207.23447
_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 0.65882 0.34118 0.75000 1.00000
  Ba2 Ba 0.34118 0.65882 0.25000 1.00000
  Os1 Os 0.12875 0.87125 0.75000 1.00000
  Os2 Os 0.87125 0.12875 0.25000 1.00000
  Os3 Os 0.78539 0.87983 0.75000 1.00000
  Os4 Os 0.21461 0.12017 0.25000 1.00000
  Os5 Os 0.87983 0.78539 0.25000 1.00000
  Os6 Os 0.12017 0.21461 0.75000 1.00000
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