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Li4Ag5Pd2

Alexandria ALEX

Alex-ID: agm005654474 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ag5Pd2
Alex-ID
agm005654474
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.29
ų
Cell a
4.1070
Å
Cell b
9.6606
Å
Cell c
4.9947
Å
α angle
78.52
°
β angle
114.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ag5Pd2
Li
4.00 · 36.4%
Ag
5.00 · 45.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-34.7706
eV
Raw total energy
-34.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_402_spg12

Decomposition

Li3Ag8 LiAg LiPd

Computed at

2023-06-22 01:01:56.338784

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: agm005654474).

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 agm005654474
data_agm005654474
_cell_length_a     4.10698
_cell_length_b     9.66058
_cell_length_c     4.99474
_cell_angle_alpha  78.52418
_cell_angle_beta   114.27589
_cell_angle_gamma  90.00000
_cell_volume       176.29271
_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 0.31062 0.28311 0.62124 1.00000
  Li2 Li 0.94814 0.81428 0.89627 1.00000
  Li3 Li 0.68938 0.71689 0.37876 1.00000
  Li4 Li 0.05186 0.18572 0.10373 1.00000
  Ag1 Ag 0.86432 0.44888 0.72864 1.00000
  Ag2 Ag 0.13568 0.55112 0.27136 1.00000
  Ag3 Ag 0.77786 0.09685 0.55572 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.22214 0.90315 0.44428 1.00000
  Pd1 Pd 0.58585 0.36131 0.17169 1.00000
  Pd2 Pd 0.41415 0.63869 0.82831 1.00000
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