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Rb(InI3)2

Alexandria ALEX

Alex-ID: agm005688026 · Space group: C2/c (#15)

Basic Information

Formula
Rb(InI3)2
Alex-ID
agm005688026
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,088.12
ų
Cell a
11.3365
Å
Cell b
11.3365
Å
Cell c
12.2695
Å
α angle
94.95
°
β angle
133.26
°
γ angle
99.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(InI3)2
Rb
2.00 · 11.1%
In
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-43.5485
eV
Raw total energy
-43.5485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_147_spg15

Decomposition

RbInI4 InI2

Computed at

2023-07-09 13:06:57.293632

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: agm005688026).

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 agm005688026
data_agm005688026
_cell_length_a     11.33648
_cell_length_b     11.33648
_cell_length_c     12.26947
_cell_angle_alpha  94.94644
_cell_angle_beta   133.26021
_cell_angle_gamma  99.49523
_cell_volume       1088.12342
_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 0.39055 0.14055 0.25000 1.00000
  Rb2 Rb 0.60945 0.85945 0.75000 1.00000
  In1 In 0.60830 0.37459 0.79892 1.00000
  In2 In 0.07566 0.80938 0.70108 1.00000
  In3 In 0.39170 0.62541 0.20108 1.00000
  In4 In 0.92434 0.19062 0.29892 1.00000
  I1 I 0.73852 0.34685 0.09600 1.00000
  I2 I 0.75086 0.64252 0.40400 1.00000
  I3 I 0.26148 0.65315 0.90400 1.00000
  I4 I 0.24914 0.35748 0.59600 1.00000
  I5 I 0.63906 0.17912 0.67220 1.00000
  I6 I 0.00692 0.96685 0.82780 1.00000
  I7 I 0.36094 0.82088 0.32780 1.00000
  I8 I 0.99308 0.03315 0.17220 1.00000
  I9 I 0.78950 0.59951 0.83347 1.00000
  I10 I 0.26604 0.95603 0.66653 1.00000
  I11 I 0.21050 0.40049 0.16653 1.00000
  I12 I 0.73396 0.04397 0.33347 1.00000
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