Navigation

HEAS Data Platform · Materials Science Database

Li4Pu3Se8

Alexandria ALEX

Alex-ID: agm005705935 · Space group: R-3m (#166)

Basic Information

Formula
Li4Pu3Se8
Alex-ID
agm005705935
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.57
ų
Cell a
8.1608
Å
Cell b
8.1608
Å
Cell c
8.2780
Å
α angle
60.47
°
β angle
60.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pu3Se8
Li
4.00 · 26.7%
Pu
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-1.2033
eV/atom
Corrected total energy
-96.6259
eV
Raw total energy
-96.6259
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0034
eV
DOS at Fermi level
28.6839
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

PuSe2 Li2Se

Computed at

2023-06-29 18:12:47.858934

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: agm005705935).

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 agm005705935
data_agm005705935
_cell_length_a     8.16084
_cell_length_b     8.16084
_cell_length_c     8.27805
_cell_angle_alpha  60.46716
_cell_angle_beta   60.46716
_cell_angle_gamma  60.00005
_cell_volume       392.56657
_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 0.00000 1.00000
  Li2 Li 0.36509 0.36509 0.90473 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63491 0.63491 0.09527 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24234 0.24234 0.27298 1.00000
  Se2 Se 0.23761 0.74635 0.26969 1.00000
  Se3 Se 0.74635 0.74635 0.26969 1.00000
  Se4 Se 0.74635 0.23761 0.26969 1.00000
  Se5 Se 0.75766 0.75766 0.72702 1.00000
  Se6 Se 0.76239 0.25365 0.73031 1.00000
  Se7 Se 0.25365 0.25365 0.73031 1.00000
  Se8 Se 0.25365 0.76239 0.73031 1.00000
Get direct link