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Re2IrRu2

Alexandria ALEX

Alex-ID: agm005919787 · Space group: Cc (#9)

Basic Information

Formula
Re2IrRu2
Alex-ID
agm005919787
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
152.97
ų
Cell a
7.6921
Å
Cell b
7.6921
Å
Cell c
4.8887
Å
α angle
97.58
°
β angle
122.92
°
γ angle
124.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2IrRu2
Re
4.00 · 40.0%
Ir
2.00 · 20.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3275
eV/atom
Formation energy
0.1532
eV/atom
Corrected total energy
-103.0856
eV
Raw total energy
-103.0856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2556_spg15

Decomposition

Re2IrRu ReRu3 ReIr

Computed at

2023-08-04 07:24:58.772361

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: agm005919787).

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 agm005919787
data_agm005919787
_cell_length_a     7.69208
_cell_length_b     7.69208
_cell_length_c     4.88875
_cell_angle_alpha  97.57597
_cell_angle_beta   122.91546
_cell_angle_gamma  124.80922
_cell_volume       152.97198
_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 0.72435 0.36810 0.65216 1.00000
  Re2 Re 0.78407 0.92782 0.15216 1.00000
  Re3 Re 0.21564 0.07243 0.84707 1.00000
  Re4 Re 0.27464 0.63143 0.34707 1.00000
  Ir1 Ir 0.25825 0.75698 0.86557 1.00000
  Ir2 Ir 0.60859 0.60732 0.36557 1.00000
  Ru1 Ru 0.13036 0.88016 0.25036 1.00000
  Ru2 Ru 0.87021 0.12000 0.75036 1.00000
  Ru3 Ru 0.38947 0.39040 0.63483 1.00000
  Ru4 Ru 0.74444 0.24536 0.13483 1.00000
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