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Li6AsPd12

Alexandria ALEX

Alex-ID: agm006119952 · Space group: R-3 (#148)

Basic Information

Formula
Li6AsPd12
Alex-ID
agm006119952
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.06
ų
Cell a
6.7729
Å
Cell b
7.2576
Å
Cell c
7.2576
Å
α angle
69.22
°
β angle
71.88
°
γ angle
108.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6AsPd12
Li
6.00 · 31.6%
As
1.00 · 5.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.3179
eV/atom
Corrected total energy
-84.4863
eV
Raw total energy
-84.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9043
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Li3Pd5 LiPd3 Li2AsPd5

Computed at

2023-08-25 22:33:33.422266

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: agm006119952).

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 agm006119952
data_agm006119952
_cell_length_a     6.77293
_cell_length_b     7.25764
_cell_length_c     7.25764
_cell_angle_alpha  69.21561
_cell_angle_beta   71.87622
_cell_angle_gamma  108.12378
_cell_volume       279.06092
_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 0.42620 0.48211 0.20905 1.00000
  Li2 Li 0.05591 0.69116 0.51789 1.00000
  Li3 Li 0.36475 0.79095 0.69116 1.00000
  Li4 Li 0.57380 0.51789 0.79095 1.00000
  Li5 Li 0.94409 0.30884 0.48211 1.00000
  Li6 Li 0.63525 0.20905 0.30884 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.52132 0.83755 0.26890 1.00000
  Pd2 Pd 0.68377 0.89355 0.83755 1.00000
  Pd3 Pd 0.79023 0.26890 0.89355 1.00000
  Pd4 Pd 0.47868 0.16245 0.73110 1.00000
  Pd5 Pd 0.31623 0.10645 0.16245 1.00000
  Pd6 Pd 0.20977 0.73110 0.10645 1.00000
  Pd7 Pd 0.26415 0.42642 0.63474 1.00000
  Pd8 Pd 0.10110 0.36526 0.06116 1.00000
  Pd9 Pd 0.16227 0.06116 0.57358 1.00000
  Pd10 Pd 0.73585 0.57358 0.36526 1.00000
  Pd11 Pd 0.89890 0.63474 0.93884 1.00000
  Pd12 Pd 0.83773 0.93884 0.42642 1.00000
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