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Li5PtAu6

Alexandria ALEX

Alex-ID: agm006070592 · Space group: Immm (#71)

Basic Information

Formula
Li5PtAu6
Alex-ID
agm006070592
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.04
ų
Cell a
4.0942
Å
Cell b
7.3917
Å
Cell c
7.4881
Å
α angle
119.58
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PtAu6
Au
6.00 · 50.0%
Pt
1.00 · 8.3%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-40.9456
eV
Raw total energy
-40.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Li3Au5 LiPt LiAu

Computed at

2023-08-30 11:06:00.465860

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: agm006070592).

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 agm006070592
data_agm006070592
_cell_length_a     4.09416
_cell_length_b     7.39169
_cell_length_c     7.48810
_cell_angle_alpha  119.57964
_cell_angle_beta   105.90456
_cell_angle_gamma  89.99551
_cell_volume       187.03945
_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
  Au1 Au 0.83193 0.57266 0.66260 1.00000
  Au2 Au 0.83190 0.08993 0.66260 1.00000
  Au3 Au 0.49999 0.72707 0.00000 1.00000
  Au4 Au 0.50001 0.27293 1.00000 1.00000
  Au5 Au 0.16810 0.91007 0.33740 1.00000
  Au6 Au 0.16807 0.42734 0.33740 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.65058 0.15049 0.30096 1.00000
  Li2 Li 0.32685 0.32631 0.65262 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.67315 0.67369 0.34738 1.00000
  Li5 Li 0.34942 0.84951 0.69904 1.00000
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