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RbH5I3

Alexandria ALEX

Alex-ID: agm072713402 · Space group: P1 (#1)

Basic Information

Formula
RbH5I3
Alex-ID
agm072713402
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.32
ų
Cell a
5.1512
Å
Cell b
6.1921
Å
Cell c
7.6485
Å
α angle
94.01
°
β angle
91.13
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH5I3
Rb
1.00 · 11.1%
H
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-25.1459
eV
Raw total energy
-25.1459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1370_spg1

Decomposition

Rb(H2I)3 RbI3

Computed at

2024-09-24 12:01:29.584872

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: agm072713402).

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 agm072713402
data_agm072713402
_cell_length_a     5.15124
_cell_length_b     6.19208
_cell_length_c     7.64848
_cell_angle_alpha  94.01127
_cell_angle_beta   91.12975
_cell_angle_gamma  89.92097
_cell_volume       243.31816
_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 0.99960 0.97737 0.02549 1.00000
  H1 H 0.49961 0.62654 0.83275 1.00000
  H2 H 0.93565 0.29998 0.67456 1.00000
  H3 H 0.06757 0.67525 0.36122 1.00000
  H4 H 0.92886 0.64900 0.33508 1.00000
  H5 H 0.06774 0.32677 0.71410 1.00000
  I1 I 0.49737 0.83288 0.66397 1.00000
  I2 I 0.49888 0.46064 0.03758 1.00000
  I3 I 0.50470 0.15155 0.35526 1.00000
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