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ReIr2Ru3

Alexandria ALEX

Alex-ID: agm005877790 · Space group: C2/m (#12)

Basic Information

Formula
ReIr2Ru3
Alex-ID
agm005877790
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.44
ų
Cell a
3.8564
Å
Cell b
6.0858
Å
Cell c
8.1650
Å
α angle
72.77
°
β angle
76.34
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr2Ru3
Re
2.00 · 16.7%
Ir
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.0252
eV/atom
Corrected total energy
-116.2979
eV
Raw total energy
-116.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
12.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

IrRu3 ReIr

Computed at

2023-08-24 16:21:29.220313

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: agm005877790).

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 agm005877790
data_agm005877790
_cell_length_a     3.85640
_cell_length_b     6.08583
_cell_length_c     8.16502
_cell_angle_alpha  72.76653
_cell_angle_beta   76.34077
_cell_angle_gamma  71.52847
_cell_volume       171.44138
_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 0.12729 0.87770 0.86773 1.00000
  Re2 Re 0.87271 0.12230 0.13227 1.00000
  Ir1 Ir 0.46074 0.20385 0.87466 1.00000
  Ir2 Ir 0.53926 0.79615 0.12534 1.00000
  Ir3 Ir 0.21022 0.45367 0.12590 1.00000
  Ir4 Ir 0.78978 0.54633 0.87410 1.00000
  Ru1 Ru 0.70769 0.95821 0.62641 1.00000
  Ru2 Ru 0.04284 0.29083 0.62349 1.00000
  Ru3 Ru 0.37533 0.62673 0.62261 1.00000
  Ru4 Ru 0.62467 0.37327 0.37739 1.00000
  Ru5 Ru 0.95716 0.70917 0.37651 1.00000
  Ru6 Ru 0.29231 0.04179 0.37359 1.00000
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