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Li6AgPd5

Alexandria ALEX

Alex-ID: agm078102267 · Space group: Immm (#71)

Basic Information

Formula
Li6AgPd5
Alex-ID
agm078102267
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.22
ų
Cell a
7.3743
Å
Cell b
7.3743
Å
Cell c
7.3743
Å
α angle
146.50
°
β angle
131.51
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6AgPd5
Li
6.00 · 50.0%
Ag
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.4003
eV/atom
Corrected total energy
-45.1024
eV
Raw total energy
-45.1024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LiAg LiPd

Computed at

2025-01-09 16:58:18

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: agm078102267).

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 agm078102267
data_agm078102267
_cell_length_a     7.37430
_cell_length_b     7.37430
_cell_length_c     7.37430
_cell_angle_alpha  146.49710
_cell_angle_beta   131.51130
_cell_angle_gamma  60.22300
_cell_volume       164.22469
_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 0.42555 0.17024 0.25532 1.00000
  Li2 Li 0.57445 0.82976 0.74468 1.00000
  Li3 Li 0.91492 0.17024 0.74468 1.00000
  Li4 Li 0.08508 0.82976 0.25532 1.00000
  Li5 Li 0.73915 0.50000 0.23915 1.00000
  Li6 Li 0.26085 0.50000 0.76085 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33296 0.33296 0.00000 1.00000
  Pd2 Pd 0.66704 0.66704 0.00000 1.00000
  Pd3 Pd 0.83629 0.33629 0.50000 1.00000
  Pd4 Pd 0.16371 0.66371 0.50000 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
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