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Li2PuS3

Alexandria ALEX

Alex-ID: agm034253503 · Space group: C2/m (#12)

Basic Information

Formula
Li2PuS3
Alex-ID
agm034253503
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.46
ų
Cell a
6.6862
Å
Cell b
6.6862
Å
Cell c
6.4539
Å
α angle
80.02
°
β angle
99.98
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PuS3
Li
4.00 · 33.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.7332
eV/atom
Corrected total energy
-81.8820
eV
Raw total energy
-77.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
11.4526
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

Li2S PuS2

Computed at

2025-04-15 06:35:05

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: agm034253503).

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 agm034253503
data_agm034253503
_cell_length_a     6.68624
_cell_length_b     6.68624
_cell_length_c     6.45388
_cell_angle_alpha  80.01502
_cell_angle_beta   99.98498
_cell_angle_gamma  60.03311
_cell_volume       234.45980
_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 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.83388 0.83388 0.50000 1.00000
  Li4 Li 0.16612 0.16612 0.50000 1.00000
  Pu1 Pu 0.33344 0.33344 0.00000 1.00000
  Pu2 Pu 0.66656 0.66656 0.00000 1.00000
  S1 S 0.08192 0.57653 0.24560 1.00000
  S2 S 0.25939 0.74061 0.74992 1.00000
  S3 S 0.91808 0.42347 0.75440 1.00000
  S4 S 0.57653 0.08192 0.75440 1.00000
  S5 S 0.42347 0.91808 0.24560 1.00000
  S6 S 0.74061 0.25939 0.25008 1.00000
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