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Li5AsPd4

Alexandria ALEX

Alex-ID: agm006129159 · Space group: C2/m (#12)

Basic Information

Formula
Li5AsPd4
Alex-ID
agm006129159
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.87
ų
Cell a
4.3739
Å
Cell b
5.2287
Å
Cell c
6.6194
Å
α angle
102.84
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5AsPd4
Li
5.00 · 50.0%
As
1.00 · 10.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.4842
eV/atom
Corrected total energy
-39.8323
eV
Raw total energy
-39.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
3.7626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Li4AsPd5 Li3As LiPd

Computed at

2023-10-11 08:01:51

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: agm006129159).

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 agm006129159
data_agm006129159
_cell_length_a     4.37389
_cell_length_b     5.22872
_cell_length_c     6.61935
_cell_angle_alpha  102.83991
_cell_angle_beta   109.29226
_cell_angle_gamma  90.00000
_cell_volume       138.86597
_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 0.29587 0.20006 0.59173 1.00000
  Li2 Li 0.10587 0.39414 0.21173 1.00000
  Li3 Li 0.89413 0.60586 0.78827 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Li5 Li 0.70413 0.79994 0.40827 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.69857 0.28960 0.39713 1.00000
  Pd2 Pd 0.09608 0.89181 0.19215 1.00000
  Pd3 Pd 0.30143 0.71040 0.60287 1.00000
  Pd4 Pd 0.90392 0.10819 0.80785 1.00000
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