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ReIr11

Alexandria ALEX

Alex-ID: agm064281156 · Space group: P-1 (#2)

Basic Information

Formula
ReIr11
Alex-ID
agm064281156
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.49
ų
Cell a
5.4700
Å
Cell b
6.1377
Å
Cell c
6.1248
Å
α angle
72.49
°
β angle
77.05
°
γ angle
63.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr11
Re
1.00 · 8.3%
Ir
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.0535
eV/atom
Corrected total energy
-110.5613
eV
Raw total energy
-110.5613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
9.6461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

ReIr8 Ir

Computed at

2024-11-08 18:37:47.953089

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: agm064281156).

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 agm064281156
data_agm064281156
_cell_length_a     5.47001
_cell_length_b     6.13765
_cell_length_c     6.12481
_cell_angle_alpha  72.48852
_cell_angle_beta   77.04545
_cell_angle_gamma  63.48111
_cell_volume       174.49186
_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 0.24741 0.50527 0.99985 1.00000
  Ir2 Ir 0.75259 0.49473 0.00015 1.00000
  Ir3 Ir 0.33134 0.67214 0.32765 1.00000
  Ir4 Ir 0.66866 0.32786 0.67235 1.00000
  Ir5 Ir 0.08371 0.16555 0.33079 1.00000
  Ir6 Ir 0.50000 0.00000 0.00000 1.00000
  Ir7 Ir 0.91629 0.83445 0.66921 1.00000
  Ir8 Ir 0.16435 0.33356 0.67155 1.00000
  Ir9 Ir 0.83565 0.66644 0.32845 1.00000
  Ir10 Ir 0.58483 0.16548 0.33253 1.00000
  Ir11 Ir 0.41517 0.83452 0.66747 1.00000
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