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ReIr

Alexandria ALEX

Alex-ID: agm005499862 · Space group: P2_13 (#198)

Basic Information

Formula
ReIr
Alex-ID
agm005499862
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
121.84
ų
Cell a
4.9575
Å
Cell b
4.9575
Å
Cell c
4.9575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr
Re
4.00 · 50.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4747
eV/atom
Formation energy
0.1985
eV/atom
Corrected total energy
-83.6486
eV
Raw total energy
-83.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

ReIr

Computed at

2023-03-19 03:25:52.028072

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: agm005499862).

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 agm005499862
data_agm005499862
_cell_length_a     4.95749
_cell_length_b     4.95749
_cell_length_c     4.95749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.83883
_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 0.10114 0.10114 0.10114 1.00000
  Re2 Re 0.39886 0.89886 0.60114 1.00000
  Re3 Re 0.89886 0.60114 0.39886 1.00000
  Re4 Re 0.60114 0.39886 0.89886 1.00000
  Ir1 Ir 0.40112 0.40112 0.40112 1.00000
  Ir2 Ir 0.09888 0.59888 0.90112 1.00000
  Ir3 Ir 0.59888 0.90112 0.09888 1.00000
  Ir4 Ir 0.90112 0.09888 0.59888 1.00000
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