Navigation

HEAS Data Platform · Materials Science Database

Rb(InI3)2

Alexandria ALEX

Alex-ID: agm003496551 · Space group: C2/m (#12)

Basic Information

Formula
Rb(InI3)2
Alex-ID
agm003496551
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
519.30
ų
Cell a
6.4349
Å
Cell b
8.6820
Å
Cell c
10.3542
Å
α angle
103.78
°
β angle
90.00
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(InI3)2
Rb
1.00 · 11.1%
In
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.6308
eV/atom
Corrected total energy
-21.4852
eV
Raw total energy
-21.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_999_spg12

Decomposition

RbInI4 InI2

Computed at

2022-03-10 15:04:09.107364

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: agm003496551).

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 agm003496551
data_agm003496551
_cell_length_a     6.43487
_cell_length_b     8.68197
_cell_length_c     10.35416
_cell_angle_alpha  103.78055
_cell_angle_beta   90.00000
_cell_angle_gamma  111.75190
_cell_volume       519.30132
_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 0.00000 0.50000 1.00000
  In1 In 0.75090 0.50181 0.84442 1.00000
  In2 In 0.24910 0.49819 0.15558 1.00000
  I1 I 0.91341 0.82681 0.79962 1.00000
  I2 I 0.76413 0.52827 0.13736 1.00000
  I3 I 0.23587 0.47173 0.86264 1.00000
  I4 I 0.59532 0.19063 0.63623 1.00000
  I5 I 0.40468 0.80937 0.36377 1.00000
  I6 I 0.08659 0.17319 0.20038 1.00000
Get direct link