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LaReIr4

Alexandria ALEX

Alex-ID: agm005458797 · Space group: F-43m (#216)

Basic Information

Formula
LaReIr4
Alex-ID
agm005458797
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
105.13
ų
Cell a
5.2977
Å
Cell b
5.2977
Å
Cell c
5.2977
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaReIr4
La
1.00 · 16.7%
Re
1.00 · 16.7%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6585
eV/atom
Formation energy
0.1818
eV/atom
Corrected total energy
-51.7284
eV
Raw total energy
-51.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.5790
Total magnetisation
0.2794
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ReIr2 LaIr2

Computed at

2023-03-21 09:12:13.110560

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: agm005458797).

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 agm005458797
data_agm005458797
_cell_length_a     5.29765
_cell_length_b     5.29765
_cell_length_c     5.29765
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       105.13209
_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
  La1 La 0.75000 0.75000 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.87677 0.37441 0.37441 1.00000
  Ir2 Ir 0.37441 0.37441 0.87677 1.00000
  Ir3 Ir 0.37441 0.87677 0.37441 1.00000
  Ir4 Ir 0.37441 0.37441 0.37441 1.00000
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