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RbRe2Ir

Alexandria ALEX

Alex-ID: agm002879567 · Space group: I-42d (#122)

Basic Information

Formula
RbRe2Ir
Alex-ID
agm002879567
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
172.03
ų
Cell a
7.7434
Å
Cell b
7.7434
Å
Cell c
6.1816
Å
α angle
51.22
°
β angle
51.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRe2Ir
Re
4.00 · 50.0%
Ir
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
2.0416
eV/atom
Formation energy
1.8653
eV/atom
Corrected total energy
-54.5275
eV
Raw total energy
-54.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Re3Ir Rb ReIr

Computed at

2016-12-20 08:48:20

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: agm002879567).

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 agm002879567
data_agm002879567
_cell_length_a     7.74344
_cell_length_b     7.74344
_cell_length_c     6.18161
_cell_angle_alpha  51.22019
_cell_angle_beta   51.22019
_cell_angle_gamma  90.00000
_cell_volume       172.03481
_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
  Re1 Re 0.69510 0.12500 0.25000 1.00000
  Re2 Re 0.05490 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.30490 0.75000 1.00000
  Re4 Re 0.87500 0.94510 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 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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