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LiPd2Au7

Alexandria ALEX

Alex-ID: agm078577608 · Space group: P-1 (#2)

Basic Information

Formula
LiPd2Au7
Alex-ID
agm078577608
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.55
ų
Cell a
4.9351
Å
Cell b
5.7080
Å
Cell c
6.5941
Å
α angle
76.66
°
β angle
74.99
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd2Au7
Li
1.00 · 10.0%
Pd
2.00 · 20.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-37.0869
eV
Raw total energy
-37.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.0403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_316_spg2

Decomposition

Li4PdAu15 LiPd2Au5 PdAu3

Computed at

2025-01-09 17:24:58

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: agm078577608).

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 agm078577608
data_agm078577608
_cell_length_a     4.93506
_cell_length_b     5.70796
_cell_length_c     6.59411
_cell_angle_alpha  76.65684
_cell_angle_beta   74.98906
_cell_angle_gamma  74.91554
_cell_volume       170.55091
_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 0.59702 0.39999 0.80431 1.00000
  Pd2 Pd 0.40298 0.60001 0.19569 1.00000
  Au1 Au 0.20287 0.79857 0.59750 1.00000
  Au2 Au 0.79713 0.20143 0.40250 1.00000
  Au3 Au 0.80450 0.70211 0.39283 1.00000
  Au4 Au 0.19550 0.29789 0.60717 1.00000
  Au5 Au 0.59580 0.89952 0.80753 1.00000
  Au6 Au 0.40420 0.10048 0.19247 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
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