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La3Al3Ir2

Alexandria ALEX

Alex-ID: agm009290955 · Space group: Cmcm (#63)

Basic Information

Formula
La3Al3Ir2
Alex-ID
agm009290955
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.23
ų
Cell a
6.2681
Å
Cell b
6.2681
Å
Cell c
16.8289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al3Ir2
La
6.00 · 37.5%
Al
6.00 · 37.5%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.6548
eV/atom
Corrected total energy
-97.9582
eV
Raw total energy
-97.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

LaAl LaAlIr

Computed at

2024-04-21 06:57:11.790076

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: agm009290955).

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 agm009290955
data_agm009290955
_cell_length_a     6.26812
_cell_length_b     6.26812
_cell_length_c     16.82886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18301
_cell_volume       396.22753
_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 0.15487 0.84513 0.90988 1.00000
  La2 La 0.84513 0.15487 0.40988 1.00000
  La3 La 0.15487 0.84513 0.59012 1.00000
  La4 La 0.84513 0.15487 0.09012 1.00000
  La5 La 0.41827 0.58173 0.75000 1.00000
  La6 La 0.58173 0.41827 0.25000 1.00000
  Al1 Al 0.43042 0.56958 0.93952 1.00000
  Al2 Al 0.56958 0.43042 0.43952 1.00000
  Al3 Al 0.43042 0.56958 0.56048 1.00000
  Al4 Al 0.56958 0.43042 0.06048 1.00000
  Al5 Al 0.70535 0.29465 0.75000 1.00000
  Al6 Al 0.29465 0.70535 0.25000 1.00000
  Ir1 Ir 0.16436 0.83564 0.37655 1.00000
  Ir2 Ir 0.83564 0.16436 0.87655 1.00000
  Ir3 Ir 0.16436 0.83564 0.12345 1.00000
  Ir4 Ir 0.83564 0.16436 0.62345 1.00000
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