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BaOs4Au

Alexandria ALEX

Alex-ID: agm005449941 · Space group: F-43m (#216)

Basic Information

Formula
BaOs4Au
Alex-ID
agm005449941
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
113.32
ų
Cell a
5.4318
Å
Cell b
5.4318
Å
Cell c
5.4318
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaOs4Au
Ba
1.00 · 16.7%
Os
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2173
eV/atom
Formation energy
0.9762
eV/atom
Corrected total energy
-44.2618
eV
Raw total energy
-44.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0699
Total magnetisation
1.5449
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Os BaAu

Computed at

2023-03-18 06:38:38.075832

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: agm005449941).

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 agm005449941
data_agm005449941
_cell_length_a     5.43182
_cell_length_b     5.43182
_cell_length_c     5.43182
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       113.32366
_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 0.87184 0.37605 0.37605 1.00000
  Os2 Os 0.37605 0.37605 0.87184 1.00000
  Os3 Os 0.37605 0.87184 0.37605 1.00000
  Os4 Os 0.37605 0.37605 0.37605 1.00000
  Au1 Au 0.75000 0.75000 0.75000 1.00000
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