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Rb2InAgI6

Alexandria ALEX

Alex-ID: agm004931007 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb2InAgI6
Alex-ID
agm004931007
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
429.06
ų
Cell a
8.4441
Å
Cell b
8.9531
Å
Cell c
8.6253
Å
α angle
54.32
°
β angle
61.02
°
γ angle
56.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InAgI6
Rb
2.00 · 20.0%
In
1.00 · 10.0%
Ag
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.8201
eV/atom
Corrected total energy
-25.0581
eV
Raw total energy
-25.0581
eV

Electronic Structure

Indirect band gap
0.9567
eV
Direct band gap
1.0467
eV
DOS at Fermi level
-0.0681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2AgI3 RbInI4 AgI

Computed at

2022-08-02 06:55:55.358675

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: agm004931007).

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 agm004931007
data_agm004931007
_cell_length_a     8.44412
_cell_length_b     8.95306
_cell_length_c     8.62526
_cell_angle_alpha  54.31561
_cell_angle_beta   61.01728
_cell_angle_gamma  56.58071
_cell_volume       429.06176
_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 0.57054 0.55068 0.31205 1.00000
  Rb2 Rb 0.05806 0.07722 0.79245 1.00000
  In1 In 0.30868 0.31782 0.06033 1.00000
  Ag1 Ag 0.73337 0.82773 0.63034 1.00000
  I1 I 0.62702 0.12897 0.26822 1.00000
  I2 I 0.13591 0.02793 0.33899 1.00000
  I3 I 0.04597 0.58083 0.24679 1.00000
  I4 I 0.51363 0.59778 0.74850 1.00000
  I5 I 0.60200 0.05067 0.84364 1.00000
  I6 I 0.06642 0.50197 0.77390 1.00000
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