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LiPtAu

Alexandria ALEX

Alex-ID: agm005656554 · Space group: I4/mmm (#139)

Basic Information

Formula
LiPtAu
Alex-ID
agm005656554
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.69
ų
Cell a
4.4292
Å
Cell b
7.2126
Å
Cell c
7.2126
Å
α angle
84.59
°
β angle
72.12
°
γ angle
72.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPtAu
Li
4.00 · 33.3%
Pt
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2515
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-47.6079
eV
Raw total energy
-47.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2417_spg139

Decomposition

LiPt LiAu3 LiPt3

Computed at

2023-06-17 18:46:40.377320

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: agm005656554).

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 agm005656554
data_agm005656554
_cell_length_a     4.42922
_cell_length_b     7.21258
_cell_length_c     7.21258
_cell_angle_alpha  84.59021
_cell_angle_beta   72.11859
_cell_angle_gamma  72.11859
_cell_volume       208.69067
_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 0.17595 0.64810 1.00000 1.00000
  Li2 Li 0.82405 0.35190 0.00000 1.00000
  Li3 Li 0.82405 0.00000 0.35190 1.00000
  Li4 Li 0.17595 1.00000 0.64810 1.00000
  Pt1 Pt 0.63265 0.36735 0.36735 1.00000
  Pt2 Pt 0.36735 0.63265 0.63265 1.00000
  Pt3 Pt 1.00000 0.36735 0.63265 1.00000
  Pt4 Pt 0.00000 0.63265 0.36735 1.00000
  Au1 Au 0.29362 0.20638 0.20638 1.00000
  Au2 Au 0.70638 0.79362 0.79362 1.00000
  Au3 Au 0.50000 0.20638 0.79362 1.00000
  Au4 Au 0.50000 0.79362 0.20638 1.00000
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