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Li2Ag2Pd5

Alexandria ALEX

Alex-ID: agm005565348 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag2Pd5
Alex-ID
agm005565348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.88
ų
Cell a
4.5300
Å
Cell b
5.1113
Å
Cell c
10.0766
Å
α angle
43.85
°
β angle
103.27
°
γ angle
116.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag2Pd5
Li
2.00 · 22.2%
Ag
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-0.1455
eV/atom
Corrected total energy
-36.8041
eV
Raw total energy
-36.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.6017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ag2Pd LiAgPd2 LiPd3

Computed at

2023-06-02 22:51:34.091583

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: agm005565348).

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 agm005565348
data_agm005565348
_cell_length_a     4.53003
_cell_length_b     5.11126
_cell_length_c     10.07662
_cell_angle_alpha  43.84622
_cell_angle_beta   103.27270
_cell_angle_gamma  116.59000
_cell_volume       142.88297
_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 0.69933 0.32362 0.07545 1.00000
  Li2 Li 0.30067 0.67638 0.92455 1.00000
  Ag1 Ag 0.09390 0.87680 0.31254 1.00000
  Ag2 Ag 0.90610 0.12320 0.68746 1.00000
  Pd1 Pd 0.41412 0.61269 0.21574 1.00000
  Pd2 Pd 0.76685 0.14423 0.38997 1.00000
  Pd3 Pd 0.23315 0.85577 0.61003 1.00000
  Pd4 Pd 0.58588 0.38731 0.78426 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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