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LaIr4

Alexandria ALEX

Alex-ID: agm005528124 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
LaIr4
Alex-ID
agm005528124
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
379.92
ų
Cell a
7.9026
Å
Cell b
7.9026
Å
Cell c
7.9026
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIr4
Ir
16.00 · 80.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-164.8626
eV
Raw total energy
-164.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

LaIr3 Ir

Computed at

2023-08-22 02:23:31

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: agm005528124).

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 agm005528124
data_agm005528124
_cell_length_a     7.90265
_cell_length_b     7.90265
_cell_length_c     7.90265
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       379.92377
_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
  Ir1 Ir 0.19936 0.00000 0.00000 1.00000
  Ir2 Ir 0.80064 0.80064 0.80064 1.00000
  Ir3 Ir 0.00000 0.00000 0.19936 1.00000
  Ir4 Ir 0.00000 0.19936 0.00000 1.00000
  Ir5 Ir 0.35491 0.35491 1.00000 1.00000
  Ir6 Ir 0.64509 0.64509 0.00000 1.00000
  Ir7 Ir 0.35491 1.00000 0.35491 1.00000
  Ir8 Ir 0.64509 0.00000 0.64509 1.00000
  Ir9 Ir 0.00000 0.64509 0.64509 1.00000
  Ir10 Ir 1.00000 0.35491 0.35491 1.00000
  Ir11 Ir 0.75001 0.25000 0.50000 1.00000
  Ir12 Ir 0.25000 0.74999 0.50000 1.00000
  Ir13 Ir 0.25000 0.50000 0.75001 1.00000
  Ir14 Ir 0.74999 0.50000 0.25000 1.00000
  Ir15 Ir 0.50000 0.25000 0.74999 1.00000
  Ir16 Ir 0.50000 0.75001 0.25000 1.00000
  La1 La 0.54673 0.00000 0.00000 1.00000
  La2 La 0.45327 0.45327 0.45327 1.00000
  La3 La 0.00000 0.00000 0.54673 1.00000
  La4 La 0.00000 0.54673 0.00000 1.00000
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