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Re5Ir4

Alexandria ALEX

Alex-ID: agm005503936 · Space group: I4/mmm (#139)

Basic Information

Formula
Re5Ir4
Alex-ID
agm005503936
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.63
ų
Cell a
6.1600
Å
Cell b
6.1600
Å
Cell c
6.1600
Å
α angle
95.69
°
β angle
95.69
°
γ angle
143.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Ir4
Re
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.1222
eV/atom
Corrected total energy
-98.7843
eV
Raw total energy
-98.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Re3Ir ReIr

Computed at

2023-03-19 14:43:22.662167

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: agm005503936).

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 agm005503936
data_agm005503936
_cell_length_a     6.15996
_cell_length_b     6.15996
_cell_length_c     6.15996
_cell_angle_alpha  95.69234
_cell_angle_beta   95.69234
_cell_angle_gamma  143.28571
_cell_volume       132.62525
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.33220 0.66780 0.00000 1.00000
  Re3 Re 0.66780 0.66780 0.33560 1.00000
  Re4 Re 0.33220 0.33220 0.66440 1.00000
  Re5 Re 0.66780 0.33220 0.00000 1.00000
  Ir1 Ir 0.32627 0.00000 0.32627 1.00000
  Ir2 Ir 0.67373 0.00000 0.67373 1.00000
  Ir3 Ir 0.00000 0.67373 0.67373 1.00000
  Ir4 Ir 0.00000 0.32627 0.32627 1.00000
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