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Li6Ni2Pt

Alexandria ALEX

Alex-ID: agm005754970 · Space group: P6/mmm (#191)

Basic Information

Formula
Li6Ni2Pt
Alex-ID
agm005754970
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
135.04
ų
Cell a
4.7743
Å
Cell b
4.7733
Å
Cell c
6.8431
Å
α angle
89.99
°
β angle
89.98
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ni2Pt
Li
6.00 · 66.7%
Ni
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4475
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-27.1207
eV
Raw total energy
-27.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.2798
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C6_519_spg191

Decomposition

Li15Pt4 LiNi Li

Computed at

2023-07-12 20:38:03.449426

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: agm005754970).

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 agm005754970
data_agm005754970
_cell_length_a     4.77430
_cell_length_b     4.77327
_cell_length_c     6.84314
_cell_angle_alpha  89.99100
_cell_angle_beta   89.98193
_cell_angle_gamma  59.98516
_cell_volume       135.03511
_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 0.00094 0.49989 0.80898 1.00000
  Li2 Li 0.50083 0.50011 0.80897 1.00000
  Li3 Li 0.50098 1.00000 0.80908 1.00000
  Li4 Li 0.49917 0.49989 0.19103 1.00000
  Li5 Li 0.99906 0.50011 0.19102 1.00000
  Li6 Li 0.49902 0.00000 0.19092 1.00000
  Ni1 Ni 0.33343 0.33308 0.50000 1.00000
  Ni2 Ni 0.66657 0.66692 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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