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RbIrAu2

Alexandria ALEX

Alex-ID: agm002879360 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbIrAu2
Alex-ID
agm002879360
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
259.07
ų
Cell a
5.4361
Å
Cell b
5.4361
Å
Cell c
9.5723
Å
α angle
73.50
°
β angle
73.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIrAu2
Ir
2.00 · 25.0%
Au
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6613
eV/atom
Formation energy
0.4467
eV/atom
Corrected total energy
-29.1927
eV
Raw total energy
-29.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.4861
Total magnetisation
0.0964
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb2Au3 Rb3Au7 Ir

Computed at

2016-03-15 04:13:31

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: agm002879360).

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 agm002879360
data_agm002879360
_cell_length_a     5.43613
_cell_length_b     5.43613
_cell_length_c     9.57231
_cell_angle_alpha  73.50384
_cell_angle_beta   73.50384
_cell_angle_gamma  90.00000
_cell_volume       259.06652
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.87502 0.12500 0.25000 1.00000
  Au2 Au 0.87498 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.12498 0.75000 1.00000
  Au4 Au 0.87500 0.12502 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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