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ReIrRu

Alexandria ALEX

Alex-ID: agm005608313 · Space group: C2/c (#15)

Basic Information

Formula
ReIrRu
Alex-ID
agm005608313
Elements
3
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
86.53
ų
Cell a
4.7362
Å
Cell b
4.7436
Å
Cell c
4.7032
Å
α angle
80.61
°
β angle
109.07
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIrRu
Re
2.00 · 33.3%
Ir
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-61.5880
eV
Raw total energy
-61.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
5.1174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_285_spg43

Decomposition

ReIrRu

Computed at

2023-06-18 08:46:15.295867

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: agm005608313).

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 agm005608313
data_agm005608313
_cell_length_a     4.73618
_cell_length_b     4.74358
_cell_length_c     4.70323
_cell_angle_alpha  80.61132
_cell_angle_beta   109.06920
_cell_angle_gamma  119.94802
_cell_volume       86.53219
_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 0.28670 0.82116 0.33220 1.00000
  Re2 Re 0.45518 0.15810 0.83230 1.00000
  Ir1 Ir 0.78724 0.82220 0.83227 1.00000
  Ir2 Ir 0.95463 0.15705 0.33223 1.00000
  Ru1 Ru 0.61747 0.48266 0.33233 1.00000
  Ru2 Ru 0.12440 0.49659 0.83217 1.00000
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