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RbIn4Ir

Alexandria ALEX

Alex-ID: agm003748628 · Space group: Pmma (#51)

Basic Information

Formula
RbIn4Ir
Alex-ID
agm003748628
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
332.52
ų
Cell a
4.3666
Å
Cell b
8.5870
Å
Cell c
8.8683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn4Ir
Rb
2.00 · 16.7%
In
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-42.8613
eV
Raw total energy
-42.8613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
8.1684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_589_spg51

Decomposition

Rb8In11 RbIn9Ir2 Ir

Computed at

2022-04-18 21:42:31.989656

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: agm003748628).

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 agm003748628
data_agm003748628
_cell_length_a     4.36659
_cell_length_b     8.58699
_cell_length_c     8.86827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.52329
_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 0.58863 0.75000 1.00000
  Rb2 Rb 0.00000 0.41137 0.25000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.93250 0.75000 1.00000
  In4 In 0.50000 0.06750 0.25000 1.00000
  In5 In 0.50000 0.72384 0.07165 1.00000
  In6 In 0.50000 0.27616 0.92835 1.00000
  In7 In 0.50000 0.72384 0.42835 1.00000
  In8 In 0.50000 0.27616 0.57165 1.00000
  Ir1 Ir 0.00000 0.16639 0.75000 1.00000
  Ir2 Ir 0.00000 0.83361 0.25000 1.00000
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