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Re2Ni4Ir3

Alexandria ALEX

Alex-ID: agm005691879 · Space group: P-1 (#2)

Basic Information

Formula
Re2Ni4Ir3
Alex-ID
agm005691879
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.83
ų
Cell a
4.6214
Å
Cell b
6.7591
Å
Cell c
8.2414
Å
α angle
72.99
°
β angle
73.95
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Ni4Ir3
Re
4.00 · 22.2%
Ni
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-150.3414
eV
Raw total energy
-150.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
20.4598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

ReIr2 Ni ReIr

Computed at

2023-06-27 18:56:37.397872

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: agm005691879).

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 agm005691879
data_agm005691879
_cell_length_a     4.62139
_cell_length_b     6.75912
_cell_length_c     8.24136
_cell_angle_alpha  72.99105
_cell_angle_beta   73.95274
_cell_angle_gamma  89.55381
_cell_volume       235.82990
_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 0.61338 0.86596 0.61148 1.00000
  Re2 Re 0.83701 0.41677 0.16733 1.00000
  Re3 Re 0.38662 0.13404 0.38852 1.00000
  Re4 Re 0.16299 0.58323 0.83267 1.00000
  Ni1 Ni 0.49650 0.08567 0.83662 1.00000
  Ni2 Ni 0.94658 0.19382 0.93946 1.00000
  Ni3 Ni 0.50350 0.91433 0.16338 1.00000
  Ni4 Ni 0.05342 0.80618 0.06054 1.00000
  Ni5 Ni 0.16447 0.74655 0.49873 1.00000
  Ni6 Ni 0.27340 0.52345 0.28109 1.00000
  Ni7 Ni 0.83553 0.25345 0.50127 1.00000
  Ni8 Ni 0.72660 0.47655 0.71891 1.00000
  Ir1 Ir 0.04824 0.97534 0.72525 1.00000
  Ir2 Ir 0.39673 0.30008 0.05061 1.00000
  Ir3 Ir 0.95176 0.02466 0.27475 1.00000
  Ir4 Ir 0.60327 0.69992 0.94939 1.00000
  Ir5 Ir 0.27555 0.36328 0.61461 1.00000
  Ir6 Ir 0.72445 0.63672 0.38539 1.00000
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