Navigation

HEAS Data Platform · Materials Science Database

ReIr4Au

Alexandria ALEX

Alex-ID: agm005451535 · Space group: F-43m (#216)

Basic Information

Formula
ReIr4Au
Alex-ID
agm005451535
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
96.28
ų
Cell a
5.1446
Å
Cell b
5.1446
Å
Cell c
5.1446
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr4Au
Re
1.00 · 16.7%
Ir
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7661
eV/atom
Formation energy
0.6418
eV/atom
Corrected total energy
-47.3186
eV
Raw total energy
-47.3186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ReIr8 ReIr2 Au

Computed at

2023-03-21 18:27:15.370448

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: agm005451535).

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 agm005451535
data_agm005451535
_cell_length_a     5.14463
_cell_length_b     5.14463
_cell_length_c     5.14463
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       96.28251
_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 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.62511 0.62511 0.12467 1.00000
  Ir2 Ir 0.62511 0.12467 0.62511 1.00000
  Ir3 Ir 0.62511 0.62511 0.62511 1.00000
  Ir4 Ir 0.12467 0.62511 0.62511 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link