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RbInH6Os

Alexandria ALEX

Alex-ID: agm007110568 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbInH6Os
Alex-ID
agm007110568
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
127.27
ų
Cell a
4.8017
Å
Cell b
4.8017
Å
Cell c
6.3741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInH6Os
Rb
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2110
eV/atom
Corrected total energy
-36.3042
eV
Raw total energy
-36.3042
eV

Electronic Structure

Indirect band gap
2.0957
eV
Direct band gap
2.1687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

RbInH6Os

Computed at

2024-01-28 04:25:32.378428

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: agm007110568).

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 agm007110568
data_agm007110568
_cell_length_a     4.80167
_cell_length_b     4.80167
_cell_length_c     6.37415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.27307
_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 0.66667 0.33333 0.99953 1.00000
  In1 In 0.00000 0.00000 0.49967 1.00000
  H1 H 0.42851 0.96311 0.32645 1.00000
  H2 H 0.03758 0.57371 0.67327 1.00000
  H3 H 0.42629 0.46387 0.67327 1.00000
  H4 H 0.53613 0.96242 0.67327 1.00000
  H5 H 0.53460 0.57149 0.32645 1.00000
  H6 H 0.03689 0.46540 0.32645 1.00000
  Os1 Os 0.33333 0.66667 0.49974 1.00000
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