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Ba3OsO8

Alexandria ALEX

Alex-ID: agm005963615 · Space group: C2 (#5)

Basic Information

Formula
Ba3OsO8
Alex-ID
agm005963615
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
200.34
ų
Cell a
5.4473
Å
Cell b
7.7627
Å
Cell c
5.6624
Å
α angle
68.61
°
β angle
90.00
°
γ angle
114.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3OsO8
Ba
3.00 · 25.0%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-2.1586
eV/atom
Corrected total energy
-82.5672
eV
Raw total energy
-76.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
10.5975
Total magnetisation
2.0811
μB

Additional Information

Prototype ID

AB3C8_421_spg5

Decomposition

BaO3 Ba2OsO6 BaO

Computed at

2023-09-12 02:55:38

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: agm005963615).

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 agm005963615
data_agm005963615
_cell_length_a     5.44725
_cell_length_b     7.76267
_cell_length_c     5.66242
_cell_angle_alpha  68.60918
_cell_angle_beta   90.00039
_cell_angle_gamma  114.11274
_cell_volume       200.33795
_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 0.70329 0.47719 0.67927 1.00000
  Ba2 Ba 0.29672 0.52281 0.15645 1.00000
  Ba3 Ba 0.50000 1.00000 0.42631 1.00000
  Os1 Os 0.00000 0.00000 0.91781 1.00000
  O1 O 0.22243 0.17868 0.06029 1.00000
  O2 O 0.77744 0.13479 0.84075 1.00000
  O3 O 0.77755 0.82133 0.23896 1.00000
  O4 O 0.22255 0.86521 0.97558 1.00000
  O5 O 0.77764 0.81693 0.77554 1.00000
  O6 O 0.24660 0.59802 0.61928 1.00000
  O7 O 0.22237 0.18307 0.59247 1.00000
  O8 O 0.75340 0.40198 0.21729 1.00000
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