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Re2Ir3

Alexandria ALEX

Alex-ID: agm005506259 · Space group: Fdd2 (#43)

Basic Information

Formula
Re2Ir3
Alex-ID
agm005506259
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
148.93
ų
Cell a
8.1591
Å
Cell b
7.1086
Å
Cell c
5.2365
Å
α angle
81.21
°
β angle
59.43
°
γ angle
39.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Ir3
Re
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2693
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-102.7560
eV
Raw total energy
-102.7560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.1792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ReIr2 ReIr

Computed at

2023-03-20 23:39:47.212896

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: agm005506259).

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 agm005506259
data_agm005506259
_cell_length_a     8.15909
_cell_length_b     7.10860
_cell_length_c     5.23649
_cell_angle_alpha  81.20562
_cell_angle_beta   59.42978
_cell_angle_gamma  39.36459
_cell_volume       148.93412
_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 0.54091 0.36636 0.90265 1.00000
  Re2 Re 0.19008 0.90265 0.36636 1.00000
  Re3 Re 0.88364 0.70909 0.05992 1.00000
  Re4 Re 0.34735 0.05992 0.70909 1.00000
  Ir1 Ir 0.45813 0.33813 0.46954 1.00000
  Ir2 Ir 0.73421 0.46954 0.33813 1.00000
  Ir3 Ir 0.91187 0.79187 0.51579 1.00000
  Ir4 Ir 0.78046 0.51579 0.79187 1.00000
  Ir5 Ir 0.07667 0.92333 0.92333 1.00000
  Ir6 Ir 0.32667 0.17333 0.17333 1.00000
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