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Rb2H7Ir

Alexandria ALEX

Alex-ID: agm006201627 · Space group: Cm (#8)

Basic Information

Formula
Rb2H7Ir
Alex-ID
agm006201627
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.23
ų
Cell a
6.2418
Å
Cell b
6.2199
Å
Cell c
6.2559
Å
α angle
96.68
°
β angle
56.54
°
γ angle
124.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7Ir
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-37.6675
eV
Raw total energy
-37.6675
eV

Electronic Structure

Indirect band gap
3.9347
eV
Direct band gap
3.9567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1352
μB

Additional Information

Prototype ID

AB2C7_879_spg42

Decomposition

Rb2H7Ir

Computed at

2023-12-02 06:58:27

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: agm006201627).

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 agm006201627
data_agm006201627
_cell_length_a     6.24183
_cell_length_b     6.21986
_cell_length_c     6.25594
_cell_angle_alpha  96.68354
_cell_angle_beta   56.53727
_cell_angle_gamma  124.05724
_cell_volume       161.22904
_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 0.88462 0.48711 0.26682 1.00000
  H2 H 0.74940 0.04166 0.95696 1.00000
  H3 H 0.28803 0.56333 0.94016 1.00000
  H4 H 0.18146 0.29337 0.77518 1.00000
  H5 H 0.92171 0.12514 0.22993 1.00000
  H6 H 0.52862 0.13901 0.27499 1.00000
  H7 H 0.91833 0.48778 0.87176 1.00000
  Ir1 Ir 0.92072 0.30622 0.04988 1.00000
  Rb1 Rb 0.42095 0.05737 0.79994 1.00000
  Rb2 Rb 0.41856 0.55639 0.30254 1.00000
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