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Rb8H2I

Alexandria ALEX

Alex-ID: agm007310092 · Space group: C2/m (#12)

Basic Information

Formula
Rb8H2I
Alex-ID
agm007310092
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
747.12
ų
Cell a
9.7036
Å
Cell b
9.7036
Å
Cell c
7.9742
Å
α angle
87.37
°
β angle
87.37
°
γ angle
85.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8H2I
Rb
8.00 · 72.7%
H
2.00 · 18.2%
I
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-18.7205
eV
Raw total energy
-18.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_154_spg12

Decomposition

RbH Rb RbI

Computed at

2024-07-09 16:04:59.444148

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: agm007310092).

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 agm007310092
data_agm007310092
_cell_length_a     9.70362
_cell_length_b     9.70362
_cell_length_c     7.97418
_cell_angle_alpha  87.37286
_cell_angle_beta   87.37286
_cell_angle_gamma  85.54043
_cell_volume       747.11647
_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 0.05629 0.69216 0.74820 1.00000
  Rb2 Rb 0.30784 0.94371 0.25180 1.00000
  Rb3 Rb 0.21221 0.21221 0.71291 1.00000
  Rb4 Rb 0.78779 0.78779 0.28709 1.00000
  Rb5 Rb 0.69216 0.05629 0.74820 1.00000
  Rb6 Rb 0.94371 0.30784 0.25180 1.00000
  Rb7 Rb 0.39837 0.39837 0.25295 1.00000
  Rb8 Rb 0.60163 0.60163 0.74705 1.00000
  H1 H 0.20554 0.20554 0.36719 1.00000
  H2 H 0.79446 0.79446 0.63281 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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