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BaH8Os2Rh

Alexandria ALEX

Alex-ID: agm007600405 · Space group: R-3m (#166)

Basic Information

Formula
BaH8Os2Rh
Alex-ID
agm007600405
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.92
ų
Cell a
6.4593
Å
Cell b
6.4593
Å
Cell c
6.4593
Å
α angle
43.51
°
β angle
43.51
°
γ angle
43.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH8Os2Rh
Ba
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-58.6559
eV
Raw total energy
-58.6559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

BaH8Os Os OsRh8

Computed at

2024-10-14 17:04:57.407878

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: agm007600405).

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 agm007600405
data_agm007600405
_cell_length_a     6.45932
_cell_length_b     6.45932
_cell_length_c     6.45932
_cell_angle_alpha  43.51145
_cell_angle_beta   43.51145
_cell_angle_gamma  43.51145
_cell_volume       115.91613
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.20650 0.20650 0.20650 1.00000
  H2 H 0.07038 0.07038 0.63239 1.00000
  H3 H 0.79350 0.79350 0.79350 1.00000
  H4 H 0.07038 0.63239 0.07038 1.00000
  H5 H 0.92962 0.36761 0.92962 1.00000
  H6 H 0.63239 0.07038 0.07038 1.00000
  H7 H 0.36761 0.92962 0.92962 1.00000
  H8 H 0.92962 0.92962 0.36761 1.00000
  Os1 Os 0.29900 0.29900 0.29900 1.00000
  Os2 Os 0.70100 0.70100 0.70100 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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