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Re5Ir

Alexandria ALEX

Alex-ID: agm005468036 · Space group: Cmmm (#65)

Basic Information

Formula
Re5Ir
Alex-ID
agm005468036
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.29
ų
Cell a
6.1979
Å
Cell b
6.1979
Å
Cell c
3.8922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Ir
Re
5.00 · 83.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-71.2548
eV
Raw total energy
-71.2548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.6029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Re3Ir Re

Computed at

2023-03-21 18:34:12.168783

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: agm005468036).

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 agm005468036
data_agm005468036
_cell_length_a     6.19791
_cell_length_b     6.19791
_cell_length_c     3.89224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.32931
_cell_volume       89.29356
_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 0.33456 0.66544 0.50000 1.00000
  Re2 Re 0.16584 0.83416 0.00000 1.00000
  Re3 Re 0.00000 0.00000 0.50000 1.00000
  Re4 Re 0.83416 0.16584 0.00000 1.00000
  Re5 Re 0.66544 0.33456 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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