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RbI4

Alexandria ALEX

Alex-ID: agm005544541 · Space group: P1 (#1)

Basic Information

Formula
RbI4
Alex-ID
agm005544541
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
576.37
ų
Cell a
6.1301
Å
Cell b
9.5346
Å
Cell c
12.0147
Å
α angle
96.10
°
β angle
120.61
°
γ angle
100.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbI4
Rb
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.5952
eV/atom
Corrected total energy
-20.2886
eV
Raw total energy
-20.2886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.6289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_762_spg1

Decomposition

RbI3 I

Computed at

2023-05-29 06:02:59.823226

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: agm005544541).

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 agm005544541
data_agm005544541
_cell_length_a     6.13006
_cell_length_b     9.53460
_cell_length_c     12.01469
_cell_angle_alpha  96.10287
_cell_angle_beta   120.61184
_cell_angle_gamma  100.83941
_cell_volume       576.37058
_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 0.40432 0.30688 0.70065 1.00000
  Rb2 Rb 0.40315 0.30634 0.20106 1.00000
  I1 I 0.51381 0.55153 0.50094 1.00000
  I2 I 0.75465 0.01692 0.38917 1.00000
  I3 I 0.04009 0.55921 0.00335 1.00000
  I4 I 0.78398 0.06656 0.65094 1.00000
  I5 I 0.78209 0.06602 0.15039 1.00000
  I6 I 0.54039 0.55029 0.00628 1.00000
  I7 I 0.75409 0.01698 0.88898 1.00000
  I8 I 0.02343 0.55931 0.50826 1.00000
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