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LiNiPt3

Alexandria ALEX

Alex-ID: agm005852257 · Space group: P6/mmm (#191)

Basic Information

Formula
LiNiPt3
Alex-ID
agm005852257
Elements
3
Sites
10
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
349.89
ų
Cell a
7.5780
Å
Cell b
7.5780
Å
Cell c
7.0354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiPt3
Li
2.00 · 20.0%
Ni
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7751
eV/atom
Formation energy
0.4382
eV/atom
Corrected total energy
-47.5415
eV
Raw total energy
-47.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5796
Total magnetisation
3.5574
μB

Additional Information

Prototype ID

ABC3_8189_spg191

Decomposition

Ni3Pt LiPt3 LiPt

Computed at

2023-07-04 15:09:40.681000

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: agm005852257).

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 agm005852257
data_agm005852257
_cell_length_a     7.57801
_cell_length_b     7.57800
_cell_length_c     7.03537
_cell_angle_alpha  90.00012
_cell_angle_beta   90.00008
_cell_angle_gamma  120.00000
_cell_volume       349.88686
_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 0.80786 1.00000
  Li2 Li 1.00000 1.00000 0.19214 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  Pt1 Pt 1.00000 0.33110 0.99636 1.00000
  Pt2 Pt 0.33110 1.00000 0.99636 1.00000
  Pt3 Pt 0.33110 0.33110 0.00364 1.00000
  Pt4 Pt 0.66890 0.66890 0.99636 1.00000
  Pt5 Pt 0.66890 0.00000 0.00364 1.00000
  Pt6 Pt 0.00000 0.66890 0.00364 1.00000
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