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LaAl3Ir

Alexandria ALEX

Alex-ID: agm003720005 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaAl3Ir
Alex-ID
agm003720005
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
199.85
ų
Cell a
5.7388
Å
Cell b
6.3414
Å
Cell c
6.3410
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl3Ir
La
2.00 · 20.0%
Al
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.6142
eV/atom
Corrected total energy
-56.1925
eV
Raw total energy
-56.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

La2(Al3Ir)3 LaAl2Ir LaAl

Computed at

2022-04-29 21:29:11.884804

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: agm003720005).

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 agm003720005
data_agm003720005
_cell_length_a     5.73885
_cell_length_b     6.34135
_cell_length_c     6.34102
_cell_angle_alpha  119.99896
_cell_angle_beta   89.99987
_cell_angle_gamma  90.00015
_cell_volume       199.84869
_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 0.74993 0.66672 0.33337 1.00000
  La2 La 0.25007 0.33328 0.66664 1.00000
  Al1 Al 0.75003 0.62279 0.81141 1.00000
  Al2 Al 0.24997 0.81136 0.62278 1.00000
  Al3 Al 0.24997 0.37721 0.18860 1.00000
  Al4 Al 0.75003 0.18864 0.37722 1.00000
  Al5 Al 0.24997 0.81136 0.18857 1.00000
  Al6 Al 0.75003 0.18865 0.81143 1.00000
  Ir1 Ir 0.00000 1.00000 1.00000 1.00000
  Ir2 Ir 0.50000 1.00000 1.00000 1.00000
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