Navigation

HEAS Data Platform · Materials Science Database

Rb3(HI2)2

Alexandria ALEX

Alex-ID: agm005649499 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(HI2)2
Alex-ID
agm005649499
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
765.03
ų
Cell a
8.3972
Å
Cell b
9.9050
Å
Cell c
10.4498
Å
α angle
118.29
°
β angle
91.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(HI2)2
Rb
6.00 · 33.3%
H
4.00 · 22.2%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-45.2248
eV
Raw total energy
-45.2248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.5882
Total magnetisation
1.0492
μB

Additional Information

Prototype ID

A2B3C4_923_spg15

Decomposition

Rb(H2I)3 RbI3 RbI

Computed at

2023-06-27 03:58:10.449727

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: agm005649499).

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 agm005649499
data_agm005649499
_cell_length_a     8.39721
_cell_length_b     9.90501
_cell_length_c     10.44982
_cell_angle_alpha  118.28911
_cell_angle_beta   91.46856
_cell_angle_gamma  89.99975
_cell_volume       765.02775
_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 0.11482 0.76016 0.74061 1.00000
  Rb2 Rb 0.38518 0.01955 0.25939 1.00000
  Rb3 Rb 0.88518 0.23984 0.25939 1.00000
  Rb4 Rb 0.61482 0.98045 0.74061 1.00000
  Rb5 Rb 0.75000 0.50820 0.00000 1.00000
  Rb6 Rb 0.25000 0.49180 1.00000 1.00000
  H1 H 0.59103 0.70676 0.41926 1.00000
  H2 H 0.90896 0.28748 0.58074 1.00000
  H3 H 0.40897 0.29324 0.58074 1.00000
  H4 H 0.09104 0.71252 0.41926 1.00000
  I1 I 0.49396 0.73351 0.90025 1.00000
  I2 I 0.00604 0.83326 0.09975 1.00000
  I3 I 0.50604 0.26649 0.09975 1.00000
  I4 I 0.99396 0.16674 0.90025 1.00000
  I5 I 0.84521 0.69881 0.41822 1.00000
  I6 I 0.65478 0.28061 0.58179 1.00000
  I7 I 0.15479 0.30119 0.58178 1.00000
  I8 I 0.34522 0.71939 0.41821 1.00000
Get direct link