Navigation

HEAS Data Platform · Materials Science Database

Li3PuIn2

Alexandria ALEX

Alex-ID: agm071713876 · Space group: P6/mmm (#191)

Basic Information

Formula
Li3PuIn2
Alex-ID
agm071713876
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
136.23
ų
Cell a
5.7187
Å
Cell b
5.7187
Å
Cell c
4.8101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PuIn2
Li
3.00 · 50.0%
Pu
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-26.0082
eV
Raw total energy
-26.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.1361
Total magnetisation
6.3739
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

Li3In2 Pu

Computed at

2024-09-13 13:50:14.219664

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: agm071713876).

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 agm071713876
data_agm071713876
_cell_length_a     5.71871
_cell_length_b     5.71871
_cell_length_c     4.81007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       136.23180
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
  In2 In 0.66667 0.33333 0.00000 1.00000
Get direct link