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Rb2H7Os

Alexandria ALEX

Alex-ID: agm006201705 · Space group: P1 (#1)

Basic Information

Formula
Rb2H7Os
Alex-ID
agm006201705
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.50
ų
Cell a
6.0895
Å
Cell b
5.8713
Å
Cell c
8.4406
Å
α angle
129.63
°
β angle
46.49
°
γ angle
117.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7Os
H
7.00 · 70.0%
Os
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-38.2417
eV
Raw total energy
-38.2417
eV

Electronic Structure

Indirect band gap
0.5207
eV
Direct band gap
0.9440
eV
DOS at Fermi level
-0.0740
Total magnetisation
0.9980
μB

Additional Information

Prototype ID

AB2C7_879_spg42

Decomposition

Rb2H9Os Rb3H7Os Os

Computed at

2023-12-02 11:58:29

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: agm006201705).

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 agm006201705
data_agm006201705
_cell_length_a     6.08954
_cell_length_b     5.87134
_cell_length_c     8.44055
_cell_angle_alpha  129.63207
_cell_angle_beta   46.49246
_cell_angle_gamma  117.05711
_cell_volume       168.50259
_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 0.02811 0.64945 0.08497 1.00000
  H2 H 0.00363 0.94608 0.71985 1.00000
  H3 H 0.28401 0.33780 0.97953 1.00000
  H4 H 0.85386 0.35192 0.23447 1.00000
  H5 H 0.37519 0.26460 0.69425 1.00000
  H6 H 0.64281 0.26056 0.09667 1.00000
  H7 H 0.98855 0.35715 0.80458 1.00000
  Os1 Os 0.02174 0.28067 0.94686 1.00000
  Rb1 Rb 0.52244 0.80177 0.69513 1.00000
  Rb2 Rb 0.51204 0.80738 0.21185 1.00000
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