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Li2Ag12Pd5

Alexandria ALEX

Alex-ID: agm003370376 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag12Pd5
Alex-ID
agm003370376
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.12
ų
Cell a
7.7253
Å
Cell b
7.4066
Å
Cell c
6.6838
Å
α angle
91.67
°
β angle
90.00
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag12Pd5
Li
2.00 · 10.5%
Ag
12.00 · 63.2%
Pd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0195
eV/atom
Corrected total energy
-64.3765
eV
Raw total energy
-64.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
4.5687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Ag3Pd LiAgPd2 Ag

Computed at

2022-02-07 02:23:51.618578

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: agm003370376).

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 agm003370376
data_agm003370376
_cell_length_a     7.72526
_cell_length_b     7.40657
_cell_length_c     6.68381
_cell_angle_alpha  91.66850
_cell_angle_beta   90.00000
_cell_angle_gamma  121.43383
_cell_volume       326.11751
_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 0.68319 0.00000 0.00000 1.00000
  Li2 Li 0.31681 1.00000 1.00000 1.00000
  Ag1 Ag 0.91228 0.82455 0.11359 1.00000
  Ag2 Ag 0.03042 0.69224 0.75823 1.00000
  Ag3 Ag 0.66182 0.69224 0.75823 1.00000
  Ag4 Ag 0.17536 0.74764 0.33809 1.00000
  Ag5 Ag 0.57228 0.74764 0.33809 1.00000
  Ag6 Ag 0.44563 0.89126 0.68037 1.00000
  Ag7 Ag 0.55437 0.10874 0.31963 1.00000
  Ag8 Ag 0.82464 0.25236 0.66191 1.00000
  Ag9 Ag 0.42772 0.25236 0.66191 1.00000
  Ag10 Ag 0.96958 0.30776 0.24177 1.00000
  Ag11 Ag 0.33818 0.30776 0.24177 1.00000
  Ag12 Ag 0.08772 0.17545 0.88641 1.00000
  Pd1 Pd 0.23473 0.46945 0.58522 1.00000
  Pd2 Pd 0.30728 0.61455 0.99626 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.69272 0.38545 0.00374 1.00000
  Pd5 Pd 0.76527 0.53055 0.41478 1.00000
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