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Li6AcPd4

Alexandria ALEX

Alex-ID: agm003662274 · Space group: I-42m (#121)

Basic Information

Formula
Li6AcPd4
Alex-ID
agm003662274
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
215.66
ų
Cell a
6.7904
Å
Cell b
6.7904
Å
Cell c
6.7904
Å
α angle
87.20
°
β angle
121.63
°
γ angle
121.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6AcPd4
Li
6.00 · 54.5%
Ac
1.00 · 9.1%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-39.4718
eV
Raw total energy
-39.4718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Li2AcPd2 Li2Pd

Computed at

2022-04-08 11:41:37.798931

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: agm003662274).

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 agm003662274
data_agm003662274
_cell_length_a     6.79037
_cell_length_b     6.79037
_cell_length_c     6.79037
_cell_angle_alpha  87.20156
_cell_angle_beta   121.62862
_cell_angle_gamma  121.62862
_cell_volume       215.66416
_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 0.00000 0.88649 0.50890 1.00000
  Li2 Li 0.00000 0.50890 0.88649 1.00000
  Li3 Li 0.62241 0.11351 0.11351 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.37759 0.49110 0.49110 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 1.00000 0.24916 0.60300 1.00000
  Pd2 Pd 0.64616 0.39700 0.39700 1.00000
  Pd3 Pd 1.00000 0.60300 0.24916 1.00000
  Pd4 Pd 0.35384 0.75084 0.75084 1.00000
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