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Li2Pd3Au7

Alexandria ALEX

Alex-ID: agm005605201 · Space group: Fmmm (#69)

Basic Information

Formula
Li2Pd3Au7
Alex-ID
agm005605201
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
199.44
ų
Cell a
4.8728
Å
Cell b
4.8729
Å
Cell c
9.6734
Å
α angle
109.26
°
β angle
109.28
°
γ angle
71.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pd3Au7
Li
2.00 · 16.7%
Pd
3.00 · 25.0%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-45.4997
eV
Raw total energy
-45.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_197_spg69

Decomposition

LiPd2Au5 LiPdAu2

Computed at

2023-06-14 11:48:12.365096

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: agm005605201).

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 agm005605201
data_agm005605201
_cell_length_a     4.87278
_cell_length_b     4.87290
_cell_length_c     9.67341
_cell_angle_alpha  109.26426
_cell_angle_beta   109.27623
_cell_angle_gamma  71.99092
_cell_volume       199.43872
_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 0.66743 0.66722 0.33482 1.00000
  Li2 Li 0.33257 0.33278 0.66518 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.16790 0.16762 0.33505 1.00000
  Pd3 Pd 0.83210 0.83238 0.66495 1.00000
  Au1 Au 0.75020 0.25001 0.50004 1.00000
  Au2 Au 0.24980 0.74999 0.49996 1.00000
  Au3 Au 0.08671 0.58679 0.17343 1.00000
  Au4 Au 0.00000 0.00000 0.00000 1.00000
  Au5 Au 0.91329 0.41321 0.82657 1.00000
  Au6 Au 0.41300 0.91345 0.82653 1.00000
  Au7 Au 0.58700 0.08655 0.17347 1.00000
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