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ReIr4

Alexandria ALEX

Alex-ID: agm005544549 · Space group: C2 (#5)

Basic Information

Formula
ReIr4
Alex-ID
agm005544549
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
145.78
ų
Cell a
5.2149
Å
Cell b
4.7781
Å
Cell c
8.5268
Å
α angle
124.11
°
β angle
90.54
°
γ angle
117.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr4
Re
2.00 · 20.0%
Ir
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.0849
eV/atom
Corrected total energy
-96.6331
eV
Raw total energy
-96.6331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_415_spg12

Decomposition

ReIr8 ReIr2

Computed at

2023-05-29 02:38:07.571563

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: agm005544549).

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 agm005544549
data_agm005544549
_cell_length_a     5.21492
_cell_length_b     4.77811
_cell_length_c     8.52682
_cell_angle_alpha  124.11041
_cell_angle_beta   90.54245
_cell_angle_gamma  117.25837
_cell_volume       145.78305
_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 0.60483 0.19267 0.65489 1.00000
  Re2 Re 0.19584 0.57957 0.24574 1.00000
  Ir1 Ir 0.40011 0.37631 0.45012 1.00000
  Ir2 Ir 0.79083 0.81489 0.35260 1.00000
  Ir3 Ir 0.00335 0.78812 0.05507 1.00000
  Ir4 Ir 0.19947 0.41926 0.75115 1.00000
  Ir5 Ir 0.60050 0.01711 0.14832 1.00000
  Ir6 Ir 0.39960 0.21738 0.94975 1.00000
  Ir7 Ir 0.79707 0.97606 0.84523 1.00000
  Ir8 Ir 0.00840 0.61865 0.54714 1.00000
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