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Rb3(HI)4

Alexandria ALEX

Alex-ID: agm005707168 · Space group: Immm (#71)

Basic Information

Formula
Rb3(HI)4
Alex-ID
agm005707168
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.66
ų
Cell a
6.3910
Å
Cell b
7.0261
Å
Cell c
10.5630
Å
α angle
109.43
°
β angle
107.62
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(HI)4
Rb
3.00 · 27.3%
H
4.00 · 36.4%
I
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.7875
eV/atom
Corrected total energy
-30.7252
eV
Raw total energy
-30.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_188_spg71

Decomposition

RbH9I2 Rb(H2I)3 RbI

Computed at

2023-06-29 21:30:04.045107

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: agm005707168).

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 agm005707168
data_agm005707168
_cell_length_a     6.39105
_cell_length_b     7.02605
_cell_length_c     10.56300
_cell_angle_alpha  109.43125
_cell_angle_beta   107.61544
_cell_angle_gamma  89.98185
_cell_volume       423.66209
_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 0.19211 0.19211 0.38421 1.00000
  Rb2 Rb 0.80789 0.80789 0.61579 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  H1 H 0.40254 0.34348 0.68676 1.00000
  H2 H 0.71578 0.65672 0.31324 1.00000
  H3 H 0.59746 0.65652 0.31324 1.00000
  H4 H 0.28422 0.34328 0.68676 1.00000
  I1 I 0.20233 0.70234 0.40467 1.00000
  I2 I 0.79766 0.29766 0.59533 1.00000
  I3 I 0.49996 0.76264 0.00000 1.00000
  I4 I 0.50004 0.23736 1.00000 1.00000
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