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Li2Pt

Alexandria ALEX

Alex-ID: agm005469912 · Space group: C2/m (#12)

Basic Information

Formula
Li2Pt
Alex-ID
agm005469912
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.75
ų
Cell a
5.3562
Å
Cell b
5.3562
Å
Cell c
6.8391
Å
α angle
73.37
°
β angle
73.37
°
γ angle
30.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pt
Li
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-22.0910
eV
Raw total energy
-22.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.9776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2148_spg12

Decomposition

Li2Pt

Computed at

2023-03-21 09:31:42.682934

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: agm005469912).

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 agm005469912
data_agm005469912
_cell_length_a     5.35619
_cell_length_b     5.35619
_cell_length_c     6.83908
_cell_angle_alpha  73.37013
_cell_angle_beta   73.37013
_cell_angle_gamma  30.01953
_cell_volume       93.75260
_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 0.96662 0.96662 0.76747 1.00000
  Li2 Li 0.69941 0.69941 0.82342 1.00000
  Li3 Li 0.30059 0.30059 0.17658 1.00000
  Li4 Li 0.03338 0.03338 0.23253 1.00000
  Pt1 Pt 0.36249 0.36249 0.51720 1.00000
  Pt2 Pt 0.63751 0.63751 0.48280 1.00000
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