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Li2Pu(PPt)2

Alexandria ALEX

Alex-ID: agm024361735 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pu(PPt)2
Alex-ID
agm024361735
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.29
ų
Cell a
4.0957
Å
Cell b
4.0957
Å
Cell c
8.0180
Å
α angle
75.26
°
β angle
104.74
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu(PPt)2
Li
2.00 · 28.6%
Pu
1.00 · 14.3%
P
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8807
eV/atom
Corrected total energy
-47.3201
eV
Raw total energy
-47.3201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.1485
Total magnetisation
5.0201
μB

Additional Information

Prototype ID

AB2C2D2_158_spg12

Decomposition

Li2Pu(PPt)2

Computed at

2024-12-19 06:07:08

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: agm024361735).

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 agm024361735
data_agm024361735
_cell_length_a     4.09571
_cell_length_b     4.09571
_cell_length_c     8.01804
_cell_angle_alpha  75.26154
_cell_angle_beta   104.73846
_cell_angle_gamma  120.05262
_cell_volume       111.28598
_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 0.14439 0.85561 0.43370 1.00000
  Li2 Li 0.85561 0.14439 0.56630 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74496 0.25504 0.23587 1.00000
  P2 P 0.25504 0.74496 0.76413 1.00000
  Pt1 Pt 0.57290 0.42710 0.71781 1.00000
  Pt2 Pt 0.42710 0.57290 0.28219 1.00000
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