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Rb2In6Ir

Alexandria ALEX

Alex-ID: agm005745950 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2In6Ir
Alex-ID
agm005745950
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
261.44
ų
Cell a
7.1773
Å
Cell b
7.1773
Å
Cell c
7.1773
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

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
0.1827
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-27.1270
eV
Raw total energy
-27.1270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6260
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Rb8In11 RbIn9Ir2 Ir

Computed at

2023-07-09 06:07:20.225787

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: agm005745950).

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 agm005745950
data_agm005745950
_cell_length_a     7.17728
_cell_length_b     7.17728
_cell_length_c     7.17728
_cell_angle_alpha  60.00001
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00002
_cell_volume       261.43565
_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 0.25000 0.25000 0.25000 1.00000
  Rb2 Rb 0.75000 0.75000 0.75000 1.00000
  In1 In 0.27011 0.72989 0.72989 1.00000
  In2 In 0.27011 0.72989 0.27011 1.00000
  In3 In 0.72989 0.27011 0.72989 1.00000
  In4 In 0.72989 0.27011 0.27011 1.00000
  In5 In 0.72989 0.72989 0.27011 1.00000
  In6 In 0.27011 0.27011 0.72989 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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