Navigation

HEAS Data Platform · Materials Science Database

LiAc2PuSe4

Alexandria ALEX

Alex-ID: agm004822367 · Space group: P2/m (#10)

Basic Information

Formula
LiAc2PuSe4
Alex-ID
agm004822367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
226.16
ų
Cell a
4.3446
Å
Cell b
7.3573
Å
Cell c
7.5380
Å
α angle
69.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2PuSe4
Li
1.00 · 12.5%
Ac
2.00 · 25.0%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-1.6605
eV/atom
Corrected total energy
-51.7090
eV
Raw total energy
-51.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.4056
Total magnetisation
5.9756
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac2PuSe3 Ac2Se3 Li2Se PuSe

Computed at

2022-07-17 00:55:32.491448

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: agm004822367).

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 agm004822367
data_agm004822367
_cell_length_a     4.34462
_cell_length_b     7.35734
_cell_length_c     7.53799
_cell_angle_alpha  69.81769
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       226.15657
_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 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.72803 0.76093 1.00000
  Se2 Se 1.00000 0.27197 0.23907 1.00000
  Se3 Se 0.50000 0.72760 0.25492 1.00000
  Se4 Se 0.50000 0.27240 0.74508 1.00000
Get direct link