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Li5Pt4

Alexandria ALEX

Alex-ID: agm005501262 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5Pt4
Alex-ID
agm005501262
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.84
ų
Cell a
5.9718
Å
Cell b
5.9718
Å
Cell c
5.9718
Å
α angle
96.47
°
β angle
96.47
°
γ angle
140.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Pt4
Li
5.00 · 55.6%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-0.3519
eV/atom
Corrected total energy
-37.0882
eV
Raw total energy
-37.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Li2Pt LiPt

Computed at

2023-03-19 13:25:44.513290

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: agm005501262).

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 agm005501262
data_agm005501262
_cell_length_a     5.97178
_cell_length_b     5.97178
_cell_length_c     5.97178
_cell_angle_alpha  96.46650
_cell_angle_beta   96.46650
_cell_angle_gamma  140.78286
_cell_volume       126.84148
_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
  Li2 Li 0.32582 0.32582 0.65164 1.00000
  Li3 Li 0.32582 0.67418 0.00000 1.00000
  Li4 Li 0.67418 0.32582 0.00000 1.00000
  Li5 Li 0.67418 0.67418 0.34836 1.00000
  Pt1 Pt 0.00000 0.32587 0.32587 1.00000
  Pt2 Pt 0.00000 0.67413 0.67413 1.00000
  Pt3 Pt 0.32587 0.00000 0.32587 1.00000
  Pt4 Pt 0.67413 0.00000 0.67413 1.00000
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