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Rb2In6Ir

Alexandria ALEX

Alex-ID: agm097125501 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb2In6Ir
Alex-ID
agm097125501
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.33
ų
Cell a
5.2100
Å
Cell b
5.2100
Å
Cell c
9.9591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In6Ir
Rb
2.00 · 22.2%
In
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-27.7954
eV
Raw total energy
-27.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Rb8In11 RbIn9Ir2 Ir

Computed at

2025-04-07 05:22:44

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: agm097125501).

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 agm097125501
data_agm097125501
_cell_length_a     5.20997
_cell_length_b     5.20997
_cell_length_c     9.95910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.32749
_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 0.75530 1.00000
  Rb2 Rb 0.00000 0.00000 0.24470 1.00000
  In1 In 0.50000 0.50000 0.71458 1.00000
  In2 In 0.50000 0.50000 0.28542 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  In5 In 0.50000 0.00000 0.00000 1.00000
  In6 In 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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