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LiPt2

Alexandria ALEX

Alex-ID: agm005504729 · Space group: P-62m (#189)

Basic Information

Formula
LiPt2
Alex-ID
agm005504729
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
128.54
ų
Cell a
7.4040
Å
Cell b
7.4040
Å
Cell c
2.7075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPt2
Li
3.00 · 33.3%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-45.0415
eV
Raw total energy
-45.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

LiPt3 LiPt

Computed at

2023-03-19 13:31:33.184659

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: agm005504729).

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 agm005504729
data_agm005504729
_cell_length_a     7.40398
_cell_length_b     7.40398
_cell_length_c     2.70747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.53576
_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 0.50000 1.00000
  Li2 Li 0.33333 0.66667 0.00000 1.00000
  Li3 Li 0.66667 0.33333 0.00000 1.00000
  Pt1 Pt 0.70000 0.70000 0.00000 1.00000
  Pt2 Pt 0.36340 0.36340 0.50000 1.00000
  Pt3 Pt 0.00000 0.30000 0.00000 1.00000
  Pt4 Pt 0.00000 0.63660 0.50000 1.00000
  Pt5 Pt 0.30000 0.00000 0.00000 1.00000
  Pt6 Pt 0.63660 0.00000 0.50000 1.00000
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