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BaH8Os

Alexandria ALEX

Alex-ID: agm080962565 · Space group: C2 (#5)

Basic Information

Formula
BaH8Os
Alex-ID
agm080962565
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
102.55
ų
Cell a
5.2320
Å
Cell b
5.3622
Å
Cell c
5.1784
Å
α angle
59.53
°
β angle
62.01
°
γ angle
58.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH8Os
Ba
1.00 · 10.0%
H
8.00 · 80.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-43.2843
eV
Raw total energy
-43.2843
eV

Electronic Structure

Indirect band gap
3.2305
eV
Direct band gap
3.3623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_359_spg79

Decomposition

BaH8Os

Computed at

2025-03-08 23:46:32

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: agm080962565).

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 agm080962565
data_agm080962565
_cell_length_a     5.23203
_cell_length_b     5.36216
_cell_length_c     5.17845
_cell_angle_alpha  59.53127
_cell_angle_beta   62.00564
_cell_angle_gamma  58.49891
_cell_volume       102.55096
_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 0.90276 0.09730 0.00225 1.00000
  H1 H 0.18327 0.47783 0.47219 1.00000
  H2 H 0.62363 0.22271 0.55625 1.00000
  H3 H 0.37351 0.96626 0.28425 1.00000
  H4 H 0.77420 0.55541 0.36624 1.00000
  H5 H 0.45621 0.69577 0.72498 1.00000
  H6 H 0.48958 0.63658 0.13169 1.00000
  H7 H 0.26445 0.40515 0.87372 1.00000
  H8 H 0.03201 0.84342 0.58803 1.00000
  Os1 Os 0.40040 0.59959 0.50039 1.00000
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