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B2H6Os

Alexandria ALEX

Alex-ID: agm006188564 · Space group: P-1 (#2)

Basic Information

Formula
B2H6Os
Alex-ID
agm006188564
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
71.81
ų
Cell a
5.6458
Å
Cell b
7.0625
Å
Cell c
4.0888
Å
α angle
30.26
°
β angle
115.54
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H6Os
H
6.00 · 66.7%
B
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2701
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-42.7964
eV
Raw total energy
-42.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1958
eV
DOS at Fermi level
0.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_20_spg12

Decomposition

B2H5 BH9 BOs

Computed at

2023-09-28 17:28:17

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: agm006188564).

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 agm006188564
data_agm006188564
_cell_length_a     5.64578
_cell_length_b     7.06254
_cell_length_c     4.08878
_cell_angle_alpha  30.25945
_cell_angle_beta   115.54171
_cell_angle_gamma  105.05576
_cell_volume       71.81493
_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
  H1 H 0.12301 0.72432 0.13849 1.00000
  H2 H 0.70351 0.30699 0.15486 1.00000
  H3 H 0.29649 0.69301 0.84514 1.00000
  H4 H 0.87699 0.27568 0.86151 1.00000
  H5 H 0.70364 0.79553 0.17867 1.00000
  H6 H 0.29636 0.20447 0.82133 1.00000
  B1 B 0.86941 0.46607 0.85337 1.00000
  B2 B 0.13059 0.53393 0.14663 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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