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Li4AlPd7

Alexandria ALEX

Alex-ID: agm003667564 · Space group: C2/m (#12)

Basic Information

Formula
Li4AlPd7
Alex-ID
agm003667564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.09
ų
Cell a
4.6918
Å
Cell b
6.8340
Å
Cell c
6.6112
Å
α angle
67.83
°
β angle
69.22
°
γ angle
69.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AlPd7
Li
4.00 · 33.3%
Al
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-0.3196
eV/atom
Corrected total energy
-51.5854
eV
Raw total energy
-51.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Li2AlPd5 LiPd

Computed at

2022-04-20 09:42:31.069925

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: agm003667564).

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 agm003667564
data_agm003667564
_cell_length_a     4.69185
_cell_length_b     6.83400
_cell_length_c     6.61122
_cell_angle_alpha  67.82986
_cell_angle_beta   69.21636
_cell_angle_gamma  69.92362
_cell_volume       178.08851
_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
  Li1 Li 0.55572 0.28186 0.60670 1.00000
  Li2 Li 0.44428 0.71814 0.39330 1.00000
  Li3 Li 0.68866 0.63422 0.98847 1.00000
  Li4 Li 0.31134 0.36578 0.01153 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78545 0.87049 0.55860 1.00000
  Pd2 Pd 0.21455 0.12951 0.44140 1.00000
  Pd3 Pd 0.06539 0.60039 0.26884 1.00000
  Pd4 Pd 0.93461 0.39961 0.73116 1.00000
  Pd5 Pd 0.23665 0.73996 0.78675 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.76335 0.26004 0.21325 1.00000
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