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Li(AgPd3)2

Alexandria ALEX

Alex-ID: agm005674299 · Space group: C2/m (#12)

Basic Information

Formula
Li(AgPd3)2
Alex-ID
agm005674299
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.88
ų
Cell a
7.2329
Å
Cell b
8.5868
Å
Cell c
8.5861
Å
α angle
108.88
°
β angle
118.78
°
γ angle
118.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AgPd3)2
Li
2.00 · 11.1%
Ag
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-78.5813
eV
Raw total energy
-78.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1790_spg12

Decomposition

LiPd7 AgPd LiPd3

Computed at

2023-07-08 14:20:58.104034

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: agm005674299).

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 agm005674299
data_agm005674299
_cell_length_a     7.23292
_cell_length_b     8.58685
_cell_length_c     8.58611
_cell_angle_alpha  108.87661
_cell_angle_beta   118.78496
_cell_angle_gamma  118.79330
_cell_volume       282.88422
_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 0.25000 0.75000 0.24999 1.00000
  Li2 Li 0.75000 0.25000 0.75001 1.00000
  Ag1 Ag 0.99997 0.34160 0.15839 1.00000
  Ag2 Ag 0.50003 0.84161 0.65840 1.00000
  Ag3 Ag 0.00003 0.65840 0.84161 1.00000
  Ag4 Ag 0.49997 0.15839 0.34160 1.00000
  Pd1 Pd 0.33022 0.33140 0.49951 1.00000
  Pd2 Pd 0.16977 0.50049 0.66860 1.00000
  Pd3 Pd 0.66978 0.66860 0.50049 1.00000
  Pd4 Pd 0.83023 0.49951 0.33140 1.00000
  Pd5 Pd 0.90387 0.08177 0.58177 1.00000
  Pd6 Pd 0.59613 0.41822 0.91823 1.00000
  Pd7 Pd 0.09613 0.91823 0.41823 1.00000
  Pd8 Pd 0.40387 0.58178 0.08177 1.00000
  Pd9 Pd 0.16983 0.16864 0.00053 1.00000
  Pd10 Pd 0.33018 0.99947 0.83136 1.00000
  Pd11 Pd 0.83017 0.83136 0.99947 1.00000
  Pd12 Pd 0.66982 0.00053 0.16864 1.00000
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