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La6AlPd8

Alexandria ALEX

Alex-ID: agm072124607 · Space group: Immm (#71)

Basic Information

Formula
La6AlPd8
Alex-ID
agm072124607
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.67
ų
Cell a
8.4202
Å
Cell b
8.4202
Å
Cell c
8.4202
Å
α angle
129.30
°
β angle
122.66
°
γ angle
80.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AlPd8
La
6.00 · 40.0%
Al
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.7588
eV/atom
Corrected total energy
-86.2347
eV
Raw total energy
-86.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_796_spg71

Decomposition

LaAlPd2 La3Pd5 LaPd

Computed at

2024-10-05 06:49:31.800205

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: agm072124607).

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 agm072124607
data_agm072124607
_cell_length_a     8.42017
_cell_length_b     8.42017
_cell_length_c     8.42017
_cell_angle_alpha  129.29894
_cell_angle_beta   122.65689
_cell_angle_gamma  80.03924
_cell_volume       375.66587
_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 0.04666 0.30752 0.73914 1.00000
  La2 La 0.76327 0.00000 0.76327 1.00000
  La3 La 0.56838 0.30752 0.26086 1.00000
  La4 La 0.95334 0.69248 0.26086 1.00000
  La5 La 0.23673 0.00000 0.23673 1.00000
  La6 La 0.43162 0.69248 0.73914 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.38248 0.09125 0.70878 1.00000
  Pd2 Pd 0.61752 0.90875 0.29122 1.00000
  Pd3 Pd 0.83459 0.02727 0.19268 1.00000
  Pd4 Pd 0.16541 0.35809 0.19268 1.00000
  Pd5 Pd 0.38248 0.67370 0.29122 1.00000
  Pd6 Pd 0.16541 0.97273 0.80732 1.00000
  Pd7 Pd 0.83459 0.64191 0.80732 1.00000
  Pd8 Pd 0.61752 0.32630 0.70878 1.00000
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