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Ba2OsRu

Alexandria ALEX

Alex-ID: agm002881164 · Space group: I-42d (#122)

Basic Information

Formula
Ba2OsRu
Alex-ID
agm002881164
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
321.12
ų
Cell a
11.7168
Å
Cell b
11.7168
Å
Cell c
8.6089
Å
α angle
47.12
°
β angle
47.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2OsRu
Ru
2.00 · 25.0%
Os
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8092
eV/atom
Formation energy
0.8003
eV/atom
Corrected total energy
-42.2996
eV
Raw total energy
-42.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.9759
Total magnetisation
1.3606
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

OsRu2 Os2Ru Ba

Computed at

2016-03-16 23:25:03

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: agm002881164).

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 agm002881164
data_agm002881164
_cell_length_a     11.71678
_cell_length_b     11.71678
_cell_length_c     8.60889
_cell_angle_alpha  47.11687
_cell_angle_beta   47.11687
_cell_angle_gamma  90.00000
_cell_volume       321.11957
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.44171 0.12500 0.25000 1.00000
  Ba2 Ba 0.30829 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.55829 0.75000 1.00000
  Ba4 Ba 0.87500 0.69171 0.75000 1.00000
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