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RbH7Os2

Alexandria ALEX

Alex-ID: agm006201703 · Space group: P2/m (#10)

Basic Information

Formula
RbH7Os2
Alex-ID
agm006201703
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
94.36
ų
Cell a
3.4198
Å
Cell b
4.4896
Å
Cell c
10.2184
Å
α angle
106.77
°
β angle
68.48
°
γ angle
139.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH7Os2
H
7.00 · 70.0%
Os
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3614
eV/atom
Formation energy
0.2405
eV/atom
Corrected total energy
-43.7006
eV
Raw total energy
-43.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
1.9680
Total magnetisation
0.4407
μB

Additional Information

Prototype ID

AB2C7_1012_spg2

Decomposition

Rb2H9Os H2 Os

Computed at

2023-12-02 07:32:58

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: agm006201703).

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 agm006201703
data_agm006201703
_cell_length_a     3.41980
_cell_length_b     4.48963
_cell_length_c     10.21841
_cell_angle_alpha  106.77497
_cell_angle_beta   68.47743
_cell_angle_gamma  139.71284
_cell_volume       94.36424
_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 0.02902 0.84499 0.35040 1.00000
  H2 H 0.91747 0.86643 0.64322 1.00000
  H3 H 0.69041 0.37194 0.79376 1.00000
  H4 H 0.85098 0.34987 0.40488 1.00000
  H5 H 0.47323 0.85570 0.49682 1.00000
  H6 H 0.25602 0.33953 0.19987 1.00000
  H7 H 0.09539 0.36160 0.58876 1.00000
  Os1 Os 0.37384 0.86582 0.68484 1.00000
  Os2 Os 0.57268 0.84567 0.30881 1.00000
  Rb1 Rb 0.97335 0.35582 0.99680 1.00000
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