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Ba2Si2OsRh

Alexandria ALEX

Alex-ID: agm048950190 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ba2Si2OsRh
Alex-ID
agm048950190
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
339.88
ų
Cell a
10.3957
Å
Cell b
10.3957
Å
Cell c
10.3957
Å
α angle
146.57
°
β angle
146.53
°
γ angle
48.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Si2OsRh
Ba
4.00 · 33.3%
Si
4.00 · 33.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-73.6000
eV
Raw total energy
-73.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.1273
Total magnetisation
1.4657
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

Ba2Si2OsRh

Computed at

2024-10-15 19:45:49.818200

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: agm048950190).

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 agm048950190
data_agm048950190
_cell_length_a     10.39569
_cell_length_b     10.39569
_cell_length_c     10.39569
_cell_angle_alpha  146.57369
_cell_angle_beta   146.53409
_cell_angle_gamma  48.02479
_cell_volume       339.88046
_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 0.39420 0.14613 0.24807 1.00000
  Ba2 Ba 0.60580 0.85387 0.75193 1.00000
  Ba3 Ba 0.10194 0.35387 0.74807 1.00000
  Ba4 Ba 0.89806 0.64613 0.25193 1.00000
  Si1 Si 0.80540 0.06037 0.74503 1.00000
  Si2 Si 0.31535 0.56037 0.75497 1.00000
  Si3 Si 0.68465 0.43963 0.24503 1.00000
  Si4 Si 0.19460 0.93963 0.25497 1.00000
  Os1 Os 0.50000 0.25000 0.75000 1.00000
  Os2 Os 0.50000 0.75000 0.25000 1.00000
  Rh1 Rh 0.00000 0.25000 0.25000 1.00000
  Rh2 Rh 0.00000 0.75000 0.75000 1.00000
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