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LaAl

Alexandria ALEX

Alex-ID: agm004469332 · Space group: Pm-3n (#223)

Basic Information

Formula
LaAl
Alex-ID
agm004469332
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
636.99
ų
Cell a
8.6042
Å
Cell b
8.6042
Å
Cell c
8.6042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl
La
6.00 · 50.0%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
1.2755
eV/atom
Formation energy
0.8632
eV/atom
Corrected total energy
-41.6800
eV
Raw total energy
-41.6800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9886
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

LaAl

Computed at

2022-05-29 11:08:09.292110

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: agm004469332).

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 agm004469332
data_agm004469332
_cell_length_a     8.60419
_cell_length_b     8.60419
_cell_length_c     8.60419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.98613
_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 0.00000 0.50000 1.00000
  La2 La 0.75000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.25000 1.00000
  La4 La 0.00000 0.50000 0.75000 1.00000
  La5 La 0.50000 0.25000 0.00000 1.00000
  La6 La 0.50000 0.75000 0.00000 1.00000
  Al1 Al 0.25000 0.50000 0.00000 1.00000
  Al2 Al 0.75000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.25000 1.00000
  Al4 Al 0.50000 0.00000 0.75000 1.00000
  Al5 Al 0.00000 0.25000 0.50000 1.00000
  Al6 Al 0.00000 0.75000 0.50000 1.00000
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