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Li7PtAu2

Alexandria ALEX

Alex-ID: agm005850367 · Space group: P3m1 (#156)

Basic Information

Formula
Li7PtAu2
Alex-ID
agm005850367
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
160.83
ų
Cell a
4.3485
Å
Cell b
4.3483
Å
Cell c
9.8229
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7PtAu2
Li
7.00 · 70.0%
Pt
1.00 · 10.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-29.7627
eV
Raw total energy
-29.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3427
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_245_spg156

Decomposition

Li5Au3 Li3Au Li2Pt

Computed at

2023-07-27 09:58:20.318132

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: agm005850367).

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 agm005850367
data_agm005850367
_cell_length_a     4.34851
_cell_length_b     4.34826
_cell_length_c     9.82288
_cell_angle_alpha  89.98863
_cell_angle_beta   90.00375
_cell_angle_gamma  120.01379
_cell_volume       160.82944
_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 0.33335 0.66676 0.39519 1.00000
  Li2 Li 0.33334 0.66665 0.14252 1.00000
  Li3 Li 0.00002 0.00005 0.31875 1.00000
  Li4 Li 0.00001 0.99994 0.76069 1.00000
  Li5 Li 0.66666 0.33343 0.54899 1.00000
  Li6 Li 0.66664 0.33327 0.96992 1.00000
  Li7 Li 0.33332 0.66657 0.90519 1.00000
  Pt1 Pt 0.99997 0.99993 0.04522 1.00000
  Au1 Au 0.66670 0.33338 0.24760 1.00000
  Au2 Au 0.33333 0.66668 0.64936 1.00000
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