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LaIr2

Alexandria ALEX

Alex-ID: agm005462887 · Space group: I4/mcm (#140)

Basic Information

Formula
LaIr2
Alex-ID
agm005462887
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
129.26
ų
Cell a
5.9820
Å
Cell b
5.9820
Å
Cell c
5.9820
Å
α angle
127.95
°
β angle
127.95
°
γ angle
76.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIr2
La
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2657
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-48.0383
eV
Raw total energy
-48.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.5788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_285_spg140

Decomposition

LaIr2

Computed at

2023-03-21 09:01:02.982303

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: agm005462887).

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 agm005462887
data_agm005462887
_cell_length_a     5.98202
_cell_length_b     5.98202
_cell_length_c     5.98202
_cell_angle_alpha  127.95129
_cell_angle_beta   127.95129
_cell_angle_gamma  76.70394
_cell_volume       129.26439
_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 0.25000 0.25000 0.00000 1.00000
  La2 La 0.75000 0.75000 0.00000 1.00000
  Ir1 Ir 0.82269 0.67731 0.50000 1.00000
  Ir2 Ir 0.67731 0.17731 0.85462 1.00000
  Ir3 Ir 0.32269 0.82269 0.14538 1.00000
  Ir4 Ir 0.17731 0.32269 0.50000 1.00000
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