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LiPt

Alexandria ALEX

Alex-ID: agm004464837 · Space group: I-43m (#217)

Basic Information

Formula
LiPt
Alex-ID
agm004464837
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
503.46
ų
Cell a
7.9553
Å
Cell b
7.9553
Å
Cell c
7.9553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPt
Li
8.00 · 50.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
1.1437
eV/atom
Formation energy
0.5172
eV/atom
Corrected total energy
-55.7403
eV
Raw total energy
-55.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6137
Total magnetisation
7.3952
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

LiPt

Computed at

2022-05-30 08:24:31.537526

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: agm004464837).

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 agm004464837
data_agm004464837
_cell_length_a     7.95528
_cell_length_b     7.95528
_cell_length_c     7.95528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.46185
_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 0.19413 0.19413 0.19413 1.00000
  Li2 Li 0.19413 0.80587 0.80587 1.00000
  Li3 Li 0.80587 0.19413 0.80587 1.00000
  Li4 Li 0.80587 0.80587 0.19413 1.00000
  Li5 Li 0.69413 0.69413 0.69413 1.00000
  Li6 Li 0.69413 0.30587 0.30587 1.00000
  Li7 Li 0.30587 0.69413 0.30587 1.00000
  Li8 Li 0.30587 0.30587 0.69413 1.00000
  Pt1 Pt 0.38166 0.38166 0.38166 1.00000
  Pt2 Pt 0.38166 0.61834 0.61834 1.00000
  Pt3 Pt 0.61834 0.38166 0.61834 1.00000
  Pt4 Pt 0.61834 0.61834 0.38166 1.00000
  Pt5 Pt 0.88166 0.88166 0.88166 1.00000
  Pt6 Pt 0.88166 0.11834 0.11834 1.00000
  Pt7 Pt 0.11834 0.88166 0.11834 1.00000
  Pt8 Pt 0.11834 0.11834 0.88166 1.00000
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