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Li2Pt7Pb3

Alexandria ALEX

Alex-ID: agm025470751 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pt7Pb3
Alex-ID
agm025470751
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.26
ų
Cell a
5.4638
Å
Cell b
5.4638
Å
Cell c
9.1944
Å
α angle
72.73
°
β angle
107.27
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pt7Pb3
Li
2.00 · 16.7%
Pt
7.00 · 58.3%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.2289
eV/atom
Corrected total energy
-60.3156
eV
Raw total energy
-60.3156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LiPt3 PtPb LiPt

Computed at

2025-05-16 20:38:58

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: agm025470751).

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 agm025470751
data_agm025470751
_cell_length_a     5.46379
_cell_length_b     5.46379
_cell_length_c     9.19436
_cell_angle_alpha  72.72781
_cell_angle_beta   107.27219
_cell_angle_gamma  120.01926
_cell_volume       223.25866
_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 0.66444 0.33556 0.49259 1.00000
  Li2 Li 0.33556 0.66444 0.50741 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.41648 0.58352 0.25602 1.00000
  Pt3 Pt 0.41639 0.07687 0.25573 1.00000
  Pt4 Pt 0.92313 0.58361 0.25573 1.00000
  Pt5 Pt 0.58352 0.41648 0.74398 1.00000
  Pt6 Pt 0.07687 0.41639 0.74427 1.00000
  Pt7 Pt 0.58361 0.92313 0.74427 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.86551 0.13449 0.09662 1.00000
  Pb3 Pb 0.13449 0.86551 0.90338 1.00000
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