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La3Al5

Alexandria ALEX

Alex-ID: agm005491447 · Space group: Cmmm (#65)

Basic Information

Formula
La3Al5
Alex-ID
agm005491447
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.56
ų
Cell a
6.4977
Å
Cell b
6.4977
Å
Cell c
4.6571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al5
La
3.00 · 37.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-35.5042
eV
Raw total energy
-35.5042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0584
eV
DOS at Fermi level
5.8813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

LaAl LaAl2

Computed at

2023-03-18 07:58:08.190854

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: agm005491447).

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 agm005491447
data_agm005491447
_cell_length_a     6.49775
_cell_length_b     6.49775
_cell_length_c     4.65709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.44599
_cell_volume       196.56303
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.76381 0.23619 0.50000 1.00000
  La3 La 0.23619 0.76381 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.24873 0.24873 0.50000 1.00000
  Al5 Al 0.75127 0.75127 0.50000 1.00000
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