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Re2IrRh

Alexandria ALEX

Alex-ID: agm005709479 · Space group: P-1 (#2)

Basic Information

Formula
Re2IrRh
Alex-ID
agm005709479
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.71
ų
Cell a
5.5373
Å
Cell b
5.5281
Å
Cell c
8.1212
Å
α angle
90.08
°
β angle
70.07
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2IrRh
Re
8.00 · 50.0%
Ir
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-166.2611
eV
Raw total energy
-166.2611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
11.6626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8190_spg2

Decomposition

Re2IrRh

Computed at

2023-07-13 10:06:59.300131

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: agm005709479).

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 agm005709479
data_agm005709479
_cell_length_a     5.53726
_cell_length_b     5.52812
_cell_length_c     8.12115
_cell_angle_alpha  90.08023
_cell_angle_beta   70.07388
_cell_angle_gamma  90.34927
_cell_volume       233.70672
_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 0.56465 0.87369 0.12035 1.00000
  Re2 Re 0.43535 0.12631 0.87965 1.00000
  Re3 Re 0.68763 0.12329 0.36984 1.00000
  Re4 Re 0.31237 0.87671 0.63016 1.00000
  Re5 Re 0.93288 0.62342 0.88086 1.00000
  Re6 Re 0.06712 0.37658 0.11914 1.00000
  Re7 Re 0.80875 0.37552 0.63206 1.00000
  Re8 Re 0.19125 0.62448 0.36794 1.00000
  Ir1 Ir 0.31362 0.37317 0.62005 1.00000
  Ir2 Ir 0.68638 0.62683 0.37995 1.00000
  Ir3 Ir 0.43922 0.62566 0.86972 1.00000
  Ir4 Ir 0.56078 0.37434 0.13028 1.00000
  Rh1 Rh 0.18396 0.12447 0.37809 1.00000
  Rh2 Rh 0.81604 0.87553 0.62191 1.00000
  Rh3 Rh 0.05959 0.87544 0.12911 1.00000
  Rh4 Rh 0.94041 0.12456 0.87089 1.00000
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