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LiPt

Alexandria ALEX

Alex-ID: agm005457403 · Space group: Cm (#8)

Basic Information

Formula
LiPt
Alex-ID
agm005457403
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.22
ų
Cell a
5.0517
Å
Cell b
5.0517
Å
Cell c
6.7713
Å
α angle
75.93
°
β angle
75.93
°
γ angle
31.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPt
Li
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-26.9245
eV
Raw total energy
-26.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1540_spg8

Decomposition

LiPt

Computed at

2023-03-21 10:31:50.430742

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: agm005457403).

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 agm005457403
data_agm005457403
_cell_length_a     5.05175
_cell_length_b     5.05175
_cell_length_c     6.77130
_cell_angle_alpha  75.92996
_cell_angle_beta   75.92996
_cell_angle_gamma  31.04080
_cell_volume       86.22351
_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 0.00048 0.00048 0.00058 1.00000
  Li2 Li 0.61433 0.61433 0.28674 1.00000
  Li3 Li 0.66610 0.66610 0.65311 1.00000
  Pt1 Pt 0.34138 0.34138 0.32133 1.00000
  Pt2 Pt 0.93361 0.93361 0.61675 1.00000
  Pt3 Pt 0.27743 0.27743 0.95482 1.00000
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