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ReIrCl2

Alexandria ALEX

Alex-ID: agm002814366 · Space group: I-42d (#122)

Basic Information

Formula
ReIrCl2
Alex-ID
agm002814366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
132.62
ų
Cell a
4.1143
Å
Cell b
4.1143
Å
Cell c
8.3576
Å
α angle
75.75
°
β angle
75.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIrCl2
Re
2.00 · 25.0%
Ir
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5504
eV/atom
Formation energy
0.7452
eV/atom
Corrected total energy
-41.6720
eV
Raw total energy
-41.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.0400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ReIr8 ReIr2 ReCl3

Computed at

2016-02-02 01:12:24

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: agm002814366).

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 agm002814366
data_agm002814366
_cell_length_a     4.11428
_cell_length_b     4.11428
_cell_length_c     8.35760
_cell_angle_alpha  75.75077
_cell_angle_beta   75.75077
_cell_angle_gamma  90.00000
_cell_volume       132.62419
_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 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.61502 0.12500 0.25000 1.00000
  Cl2 Cl 0.13498 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.38498 0.75000 1.00000
  Cl4 Cl 0.87500 0.86502 0.75000 1.00000
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