Navigation

HEAS Data Platform · Materials Science Database

Rb4InCl8

Alexandria ALEX

Alex-ID: agm097535835 · Space group: P1 (#1)

Basic Information

Formula
Rb4InCl8
Alex-ID
agm097535835
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
463.62
ų
Cell a
5.4931
Å
Cell b
9.6048
Å
Cell c
10.0376
Å
α angle
64.97
°
β angle
103.82
°
γ angle
90.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4InCl8
Rb
4.00 · 30.8%
In
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-1.8496
eV/atom
Corrected total energy
-40.7156
eV
Raw total energy
-40.7156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.3769
Total magnetisation
-0.0329
μB

Additional Information

Prototype ID

AB4C8_1177_spg1

Decomposition

RbCl3 Rb3InCl6 RbCl

Computed at

2025-06-21 02:17:25

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: agm097535835).

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 agm097535835
data_agm097535835
_cell_length_a     5.49312
_cell_length_b     9.60481
_cell_length_c     10.03761
_cell_angle_alpha  64.96754
_cell_angle_beta   103.81512
_cell_angle_gamma  90.74617
_cell_volume       463.62443
_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 0.00575 0.21059 0.77448 1.00000
  Rb2 Rb 0.23525 0.42887 0.08015 1.00000
  Rb3 Rb 0.42042 0.59065 0.50637 1.00000
  Rb4 Rb 0.94942 0.94452 0.51166 1.00000
  In1 In 0.53601 0.93770 0.08878 1.00000
  Cl1 Cl 0.35961 0.98855 0.28471 1.00000
  Cl2 Cl 0.17353 0.79721 0.04128 1.00000
  Cl3 Cl 0.01517 0.56694 0.71374 1.00000
  Cl4 Cl 0.13383 0.30274 0.43152 1.00000
  Cl5 Cl 0.82753 0.73151 0.29557 1.00000
  Cl6 Cl 0.63532 0.30143 0.43158 1.00000
  Cl7 Cl 0.66254 0.20830 0.01936 1.00000
  Cl8 Cl 0.54563 0.99099 0.82080 1.00000
Get direct link