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BaOsO2

Alexandria ALEX

Alex-ID: agm005237907 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaOsO2
Alex-ID
agm005237907
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
275.01
ų
Cell a
7.9322
Å
Cell b
7.9322
Å
Cell c
7.9322
Å
α angle
131.39
°
β angle
131.39
°
γ angle
71.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaOsO2
Ba
4.00 · 25.0%
Os
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7866
eV/atom
Formation energy
-1.3318
eV/atom
Corrected total energy
-113.5843
eV
Raw total energy
-107.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.1459
Total magnetisation
6.5049
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Ba11(OsO6)4 Os BaO

Computed at

2023-05-07 08:10:33.627242

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: agm005237907).

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 agm005237907
data_agm005237907
_cell_length_a     7.93218
_cell_length_b     7.93218
_cell_length_c     7.93218
_cell_angle_alpha  131.38899
_cell_angle_beta   131.38899
_cell_angle_gamma  71.19578
_cell_volume       275.00981
_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 0.37500 0.12500 0.75000 1.00000
  Ba2 Ba 0.37500 0.62500 0.25000 1.00000
  Ba3 Ba 0.87500 0.62500 0.25000 1.00000
  Ba4 Ba 0.37500 0.62500 0.75000 1.00000
  Os1 Os 0.87500 0.62500 0.75000 1.00000
  Os2 Os 0.87500 0.12500 0.25000 1.00000
  Os3 Os 0.37500 0.12500 0.25000 1.00000
  Os4 Os 0.87500 0.12500 0.75000 1.00000
  O1 O 0.72783 0.41171 0.31612 1.00000
  O2 O 0.09559 0.41171 0.68388 1.00000
  O3 O 0.16171 0.34559 0.18388 1.00000
  O4 O 0.02217 0.83829 0.18388 1.00000
  O5 O 0.16171 0.97783 0.81612 1.00000
  O6 O 0.65441 0.83829 0.81612 1.00000
  O7 O 0.58829 0.90441 0.31612 1.00000
  O8 O 0.58829 0.27217 0.68388 1.00000
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