Navigation

HEAS Data Platform · Materials Science Database

ReIr4

Alexandria ALEX

Alex-ID: agm005408202 · Space group: I4/mmm (#139)

Basic Information

Formula
ReIr4
Alex-ID
agm005408202
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.40
ų
Cell a
6.8207
Å
Cell b
6.8207
Å
Cell c
6.8207
Å
α angle
149.52
°
β angle
149.52
°
γ angle
43.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr4
Re
1.00 · 20.0%
Ir
4.00 · 80.0%

Energy & Stability

Energy above hull
0.7995
eV/atom
Formation energy
0.6504
eV/atom
Corrected total energy
-44.6401
eV
Raw total energy
-44.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1772
Total magnetisation
1.3215
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

ReIr8 ReIr2

Computed at

2023-03-17 19:55:35.087644

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: agm005408202).

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 agm005408202
data_agm005408202
_cell_length_a     6.82065
_cell_length_b     6.82065
_cell_length_c     6.82065
_cell_angle_alpha  149.52259
_cell_angle_beta   149.52259
_cell_angle_gamma  43.64264
_cell_volume       81.40184
_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
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.59771 0.59771 0.00000 1.00000
  Ir3 Ir 0.40229 0.40229 0.00000 1.00000
  Ir4 Ir 0.75000 0.25000 0.50000 1.00000
Get direct link