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ReIr5Ru2

Alexandria ALEX

Alex-ID: agm003477333 · Space group: I4/mcm (#140)

Basic Information

Formula
ReIr5Ru2
Alex-ID
agm003477333
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
243.54
ų
Cell a
6.5763
Å
Cell b
6.5763
Å
Cell c
7.3031
Å
α angle
116.76
°
β angle
116.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr5Ru2
Re
2.00 · 12.5%
Ir
10.00 · 62.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4545
eV/atom
Formation energy
0.3371
eV/atom
Corrected total energy
-145.2165
eV
Raw total energy
-145.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
20.7754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

IrRu Ir4Ru ReIr2

Computed at

2022-02-22 20:21:35.572581

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: agm003477333).

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 agm003477333
data_agm003477333
_cell_length_a     6.57625
_cell_length_b     6.57625
_cell_length_c     7.30310
_cell_angle_alpha  116.75891
_cell_angle_beta   116.75891
_cell_angle_gamma  90.00000
_cell_volume       243.53781
_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 0.75000 0.75000 0.50000 1.00000
  Re2 Re 0.25000 0.25000 0.50000 1.00000
  Ir1 Ir 0.47460 0.68383 0.65843 1.00000
  Ir2 Ir 0.81617 0.02540 0.34157 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
  Ir5 Ir 0.18383 0.97460 0.65843 1.00000
  Ir6 Ir 0.68383 0.18383 0.65843 1.00000
  Ir7 Ir 0.97460 0.47460 0.65843 1.00000
  Ir8 Ir 0.31617 0.81617 0.34157 1.00000
  Ir9 Ir 0.02540 0.52540 0.34157 1.00000
  Ir10 Ir 0.52540 0.31617 0.34157 1.00000
  Ru1 Ru 0.13558 0.36442 0.00000 1.00000
  Ru2 Ru 0.63558 0.13558 0.00000 1.00000
  Ru3 Ru 0.36442 0.86442 1.00000 1.00000
  Ru4 Ru 0.86442 0.63558 1.00000 1.00000
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