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Re3Ir5Ru

Alexandria ALEX

Alex-ID: agm072292146 · Space group: P1 (#1)

Basic Information

Formula
Re3Ir5Ru
Alex-ID
agm072292146
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.88
ų
Cell a
4.7784
Å
Cell b
4.7799
Å
Cell c
6.8148
Å
α angle
103.65
°
β angle
83.12
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Ir5Ru
Re
3.00 · 33.3%
Ir
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.1316
eV/atom
Corrected total energy
-92.1092
eV
Raw total energy
-92.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
7.3522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_872_spg1

Decomposition

ReIr2 IrRu3 ReIr

Computed at

2024-09-24 19:29:55.867416

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: agm072292146).

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 agm072292146
data_agm072292146
_cell_length_a     4.77844
_cell_length_b     4.77993
_cell_length_c     6.81481
_cell_angle_alpha  103.65273
_cell_angle_beta   83.11812
_cell_angle_gamma  120.08736
_cell_volume       130.87602
_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 0.83615 0.61140 0.55319 1.00000
  Re2 Re 0.16657 0.27077 0.55258 1.00000
  Re3 Re 0.83947 0.82794 0.21683 1.00000
  Ir1 Ir 0.50422 0.93895 0.54945 1.00000
  Ir2 Ir 0.49971 0.71604 0.88628 1.00000
  Ir3 Ir 0.50270 0.16396 0.22057 1.00000
  Ir4 Ir 0.83597 0.38585 0.88494 1.00000
  Ir5 Ir 0.16891 0.49401 0.22303 1.00000
  Ru1 Ru 0.16871 0.05368 0.88725 1.00000
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