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BaOs3

Alexandria ALEX

Alex-ID: agm005495382 · Space group: Cmcm (#63)

Basic Information

Formula
BaOs3
Alex-ID
agm005495382
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.65
ų
Cell a
6.1276
Å
Cell b
6.1276
Å
Cell c
4.5538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.94
°

Composition

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

Energy & Stability

Energy above hull
1.1987
eV/atom
Formation energy
1.1987
eV/atom
Corrected total energy
-61.6343
eV
Raw total energy
-61.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
8.4747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_159_spg63

Decomposition

Os Ba

Computed at

2023-03-20 09:05:49.787334

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: agm005495382).

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 agm005495382
data_agm005495382
_cell_length_a     6.12763
_cell_length_b     6.12763
_cell_length_c     4.55383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93671
_cell_volume       166.64667
_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 0.39911 0.60089 0.25000 1.00000
  Ba2 Ba 0.60089 0.39911 0.75000 1.00000
  Os1 Os 0.94629 0.05371 0.75000 1.00000
  Os2 Os 0.05371 0.94629 0.25000 1.00000
  Os3 Os 0.03976 0.63949 0.75000 1.00000
  Os4 Os 0.96024 0.36051 0.25000 1.00000
  Os5 Os 0.36051 0.96024 0.75000 1.00000
  Os6 Os 0.63949 0.03976 0.25000 1.00000
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