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LaIr5

Alexandria ALEX

Alex-ID: agm005442953 · Space group: Cm (#8)

Basic Information

Formula
LaIr5
Alex-ID
agm005442953
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
102.84
ų
Cell a
5.4547
Å
Cell b
5.4547
Å
Cell c
6.9085
Å
α angle
86.84
°
β angle
86.84
°
γ angle
30.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIr5
La
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4034
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-48.9804
eV
Raw total energy
-48.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.3133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_206_spg8

Decomposition

LaIr3 Ir

Computed at

2023-03-21 09:14:09.573886

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: agm005442953).

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 agm005442953
data_agm005442953
_cell_length_a     5.45474
_cell_length_b     5.45474
_cell_length_c     6.90849
_cell_angle_alpha  86.84013
_cell_angle_beta   86.84013
_cell_angle_gamma  30.07250
_cell_volume       102.83538
_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 0.31028 0.31028 0.97617 1.00000
  Ir1 Ir 0.04865 0.04865 0.95146 1.00000
  Ir2 Ir 0.56412 0.56412 0.27728 1.00000
  Ir3 Ir 0.29311 0.29311 0.38672 1.00000
  Ir4 Ir 0.95146 0.95146 0.58923 1.00000
  Ir5 Ir 0.66572 0.66572 0.65247 1.00000
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