Navigation

HEAS Data Platform · Materials Science Database

Ba5Os

Alexandria ALEX

Alex-ID: agm005471352 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Os
Alex-ID
agm005471352
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.89
ų
Cell a
7.8241
Å
Cell b
7.8241
Å
Cell c
10.8573
Å
α angle
64.89
°
β angle
64.89
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Os
Ba
5.00 · 83.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3608
eV/atom
Formation energy
0.3608
eV/atom
Corrected total energy
-18.6784
eV
Raw total energy
-18.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.7311
Total magnetisation
0.3711
μB

Additional Information

Prototype ID

AB5_381_spg8

Decomposition

Os Ba

Computed at

2023-03-18 06:37:57.091942

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: agm005471352).

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 agm005471352
data_agm005471352
_cell_length_a     7.82408
_cell_length_b     7.82408
_cell_length_c     10.85733
_cell_angle_alpha  64.88941
_cell_angle_beta   64.88941
_cell_angle_gamma  30.03988
_cell_volume       298.88570
_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 0.11189 0.11189 0.60849 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.88811 0.88811 0.39151 1.00000
  Ba4 Ba 0.84230 0.84230 0.75633 1.00000
  Ba5 Ba 0.15770 0.15770 0.24367 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link