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LiPt2

Alexandria ALEX

Alex-ID: agm005460097 · Space group: C2/m (#12)

Basic Information

Formula
LiPt2
Alex-ID
agm005460097
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.19
ų
Cell a
5.1739
Å
Cell b
5.1739
Å
Cell c
6.7991
Å
α angle
76.49
°
β angle
76.49
°
γ angle
30.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPt2
Li
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-30.3131
eV
Raw total energy
-30.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.3200
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

LiPt3 LiPt

Computed at

2023-03-21 10:31:46.190019

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: agm005460097).

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 agm005460097
data_agm005460097
_cell_length_a     5.17386
_cell_length_b     5.17386
_cell_length_c     6.79906
_cell_angle_alpha  76.49353
_cell_angle_beta   76.49353
_cell_angle_gamma  30.33700
_cell_volume       89.19478
_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 0.97229 0.97229 0.81388 1.00000
  Li2 Li 0.02771 0.02771 0.18612 1.00000
  Pt1 Pt 0.36761 0.36761 0.50574 1.00000
  Pt2 Pt 0.70583 0.70583 0.85671 1.00000
  Pt3 Pt 0.29417 0.29417 0.14329 1.00000
  Pt4 Pt 0.63239 0.63239 0.49426 1.00000
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