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LiPu(ZnPt)2

Alexandria ALEX

Alex-ID: agm047892476 · Space group: P-3m1 (#164)

Basic Information

Formula
LiPu(ZnPt)2
Alex-ID
agm047892476
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.71
ų
Cell a
4.3471
Å
Cell b
4.3471
Å
Cell c
6.5202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu(ZnPt)2
Li
1.00 · 16.7%
Pu
1.00 · 16.7%
Zn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.5842
eV/atom
Corrected total energy
-34.4835
eV
Raw total energy
-34.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.1897
Total magnetisation
5.1772
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Li3Zn3Pt2 LiZn2Pt Pu2ZnPt3 PuZnPt

Computed at

2025-04-14 11:40:55

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: agm047892476).

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 agm047892476
data_agm047892476
_cell_length_a     4.34710
_cell_length_b     4.34710
_cell_length_c     6.52019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.70651
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.66047 1.00000
  Zn2 Zn 0.33333 0.66667 0.33953 1.00000
  Pt1 Pt 0.66667 0.33333 0.25197 1.00000
  Pt2 Pt 0.33333 0.66667 0.74803 1.00000
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