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RbH6Ir

Alexandria ALEX

Alex-ID: agm079448571 · Space group: Pm (#6)

Basic Information

Formula
RbH6Ir
Alex-ID
agm079448571
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
98.41
ų
Cell a
3.3510
Å
Cell b
5.8547
Å
Cell c
5.3065
Å
α angle
70.95
°
β angle
89.90
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH6Ir
Rb
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-31.0852
eV
Raw total energy
-31.0852
eV

Electronic Structure

Indirect band gap
1.8625
eV
Direct band gap
2.2007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_161_spg38

Decomposition

Rb2H7Ir H2 Ir

Computed at

2025-06-26 17:48:28

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: agm079448571).

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 agm079448571
data_agm079448571
_cell_length_a     3.35099
_cell_length_b     5.85467
_cell_length_c     5.30649
_cell_angle_alpha  70.95288
_cell_angle_beta   89.90056
_cell_angle_gamma  89.91414
_cell_volume       98.40762
_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 0.90622 0.04034 0.70226 1.00000
  H1 H 0.90631 0.49507 0.14049 1.00000
  H2 H 0.40656 0.15193 0.21307 1.00000
  H3 H 0.40581 0.33980 0.82590 1.00000
  H4 H 0.40635 0.41059 0.39238 1.00000
  H5 H 0.40596 0.70922 0.12792 1.00000
  H6 H 0.40645 0.65310 0.77543 1.00000
  Ir1 Ir 0.40634 0.44995 0.07255 1.00000
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