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Rb2H7Os

Alexandria ALEX

Alex-ID: agm007299012 · Space group: C2/c (#15)

Basic Information

Formula
Rb2H7Os
Alex-ID
agm007299012
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
422.31
ų
Cell a
7.0355
Å
Cell b
7.0355
Å
Cell c
9.7546
Å
α angle
69.31
°
β angle
69.31
°
γ angle
80.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7Os
Rb
4.00 · 20.0%
H
14.00 · 70.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2069
eV/atom
Corrected total energy
-75.8250
eV
Raw total energy
-75.8250
eV

Electronic Structure

Indirect band gap
0.3884
eV
Direct band gap
0.4804
eV
DOS at Fermi level
0.0714
Total magnetisation
1.9737
μB

Additional Information

Prototype ID

AB2C7_570_spg15

Decomposition

Rb2H9Os Rb3H7Os Os

Computed at

2024-05-04 04:47:29.468040

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: agm007299012).

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 agm007299012
data_agm007299012
_cell_length_a     7.03546
_cell_length_b     7.03546
_cell_length_c     9.75463
_cell_angle_alpha  69.31483
_cell_angle_beta   69.31483
_cell_angle_gamma  80.99163
_cell_volume       422.30797
_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
  Rb1 Rb 0.57740 0.83404 0.32593 1.00000
  Rb2 Rb 0.83404 0.57740 0.82593 1.00000
  Rb3 Rb 0.16596 0.42260 0.17407 1.00000
  Rb4 Rb 0.42260 0.16596 0.67407 1.00000
  H1 H 0.57821 0.35094 0.10682 1.00000
  H2 H 0.35094 0.57821 0.60682 1.00000
  H3 H 0.23590 0.43866 0.86470 1.00000
  H4 H 0.79179 0.16893 0.36257 1.00000
  H5 H 0.47952 0.52048 0.25000 1.00000
  H6 H 0.43866 0.23590 0.36470 1.00000
  H7 H 0.83107 0.20821 0.13743 1.00000
  H8 H 0.16893 0.79179 0.86257 1.00000
  H9 H 0.56134 0.76410 0.63530 1.00000
  H10 H 0.52048 0.47952 0.75000 1.00000
  H11 H 0.20821 0.83107 0.63743 1.00000
  H12 H 0.76410 0.56134 0.13530 1.00000
  H13 H 0.64906 0.42179 0.39318 1.00000
  H14 H 0.42179 0.64906 0.89318 1.00000
  Os1 Os 0.66316 0.33684 0.25000 1.00000
  Os2 Os 0.33684 0.66316 0.75000 1.00000
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