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LiPd7Au4

Alexandria ALEX

Alex-ID: agm006089353 · Space group: P-1 (#2)

Basic Information

Formula
LiPd7Au4
Alex-ID
agm006089353
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.03
ų
Cell a
4.7321
Å
Cell b
5.5527
Å
Cell c
9.2235
Å
α angle
76.56
°
β angle
57.60
°
γ angle
90.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd7Au4
Li
1.00 · 8.3%
Pd
7.00 · 58.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-52.1786
eV
Raw total energy
-52.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_189_spg2

Decomposition

PdAu LiPd5Au2

Computed at

2023-08-14 05:45:52.247475

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: agm006089353).

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 agm006089353
data_agm006089353
_cell_length_a     4.73205
_cell_length_b     5.55267
_cell_length_c     9.22348
_cell_angle_alpha  76.55777
_cell_angle_beta   57.59917
_cell_angle_gamma  90.98003
_cell_volume       196.03296
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.82653 0.47916 0.92546 1.00000
  Pd2 Pd 0.17347 0.52084 0.07454 1.00000
  Pd3 Pd 0.10751 0.19276 0.64008 1.00000
  Pd4 Pd 0.89249 0.80724 0.35992 1.00000
  Pd5 Pd 0.16433 0.71558 0.58157 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.83567 0.28442 0.41843 1.00000
  Au1 Au 0.49627 0.61070 0.25725 1.00000
  Au2 Au 0.50373 0.38930 0.74275 1.00000
  Au3 Au 0.51305 0.88152 0.72276 1.00000
  Au4 Au 0.48695 0.11848 0.27724 1.00000
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