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Rb7InI8

Alexandria ALEX

Alex-ID: agm050536044 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb7InI8
Alex-ID
agm050536044
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
819.12
ų
Cell a
10.5006
Å
Cell b
10.5006
Å
Cell c
10.5006
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7InI8
Rb
7.00 · 43.8%
In
1.00 · 6.3%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.3630
eV/atom
Corrected total energy
-43.7518
eV
Raw total energy
-43.7518
eV

Electronic Structure

Indirect band gap
3.3594
eV
Direct band gap
3.3654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

InI RbI

Computed at

2024-11-13 12:01:01.467110

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: agm050536044).

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 agm050536044
data_agm050536044
_cell_length_a     10.50055
_cell_length_b     10.50055
_cell_length_c     10.50055
_cell_angle_alpha  60.02316
_cell_angle_beta   60.02316
_cell_angle_gamma  60.02316
_cell_volume       819.12354
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.00000 1.00000
  Rb7 Rb 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  I1 I 0.24465 0.24465 0.75517 1.00000
  I2 I 0.24465 0.75517 0.24465 1.00000
  I3 I 0.25008 0.25008 0.25008 1.00000
  I4 I 0.75517 0.24465 0.24465 1.00000
  I5 I 0.24483 0.75535 0.75535 1.00000
  I6 I 0.74992 0.74992 0.74992 1.00000
  I7 I 0.75535 0.24483 0.75535 1.00000
  I8 I 0.75535 0.75535 0.24483 1.00000
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