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Rb3H2I

Alexandria ALEX

Alex-ID: agm005754512 · Space group: Imma (#74)

Basic Information

Formula
Rb3H2I
Alex-ID
agm005754512
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
416.06
ų
Cell a
8.2616
Å
Cell b
8.6143
Å
Cell c
8.6143
Å
α angle
53.57
°
β angle
61.35
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3H2I
Rb
6.00 · 50.0%
H
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.5724
eV/atom
Corrected total energy
-28.7333
eV
Raw total energy
-28.7333
eV

Electronic Structure

Indirect band gap
3.4235
eV
Direct band gap
3.4631
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_140_spg74

Decomposition

RbH RbI

Computed at

2023-07-09 22:26:54.108955

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: agm005754512).

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 agm005754512
data_agm005754512
_cell_length_a     8.26163
_cell_length_b     8.61428
_cell_length_c     8.61427
_cell_angle_alpha  53.57150
_cell_angle_beta   61.34518
_cell_angle_gamma  61.34519
_cell_volume       416.05808
_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 0.00000 0.73982 0.26018 1.00000
  Rb2 Rb 1.00000 0.26018 0.73982 1.00000
  Rb3 Rb 0.50000 0.76018 0.23982 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
  Rb6 Rb 0.50000 0.23982 0.76018 1.00000
  H1 H 0.29907 0.92152 0.92152 1.00000
  H2 H 0.35789 0.42152 0.42152 1.00000
  H3 H 0.64211 0.57848 0.57848 1.00000
  H4 H 0.70093 0.07848 0.07848 1.00000
  I1 I 0.12097 0.25000 0.25000 1.00000
  I2 I 0.87903 0.75000 0.75000 1.00000
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