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Li3Pu3CuS8

Alexandria ALEX

Alex-ID: agm004693003 · Space group: R-3m (#166)

Basic Information

Formula
Li3Pu3CuS8
Alex-ID
agm004693003
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.12
ų
Cell a
7.6792
Å
Cell b
7.6810
Å
Cell c
7.5344
Å
α angle
120.66
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pu3CuS8
Li
3.00 · 20.0%
Pu
3.00 · 20.0%
Cu
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-1.5759
eV/atom
Corrected total energy
-109.5547
eV
Raw total energy
-104.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
23.8541
Total magnetisation
11.9819
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

PuS2 Pu2S3 Li2S CuS

Computed at

2023-02-08 18:14:58.096628

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: agm004693003).

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 agm004693003
data_agm004693003
_cell_length_a     7.67918
_cell_length_b     7.68102
_cell_length_c     7.53438
_cell_angle_alpha  120.65703
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99209
_cell_volume       311.12444
_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 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24827 0.49654 0.24479 1.00000
  S2 S 0.75173 0.50346 0.75521 1.00000
  S3 S 0.76043 0.52085 0.26364 1.00000
  S4 S 0.23957 0.47915 0.73636 1.00000
  S5 S 0.76103 0.00314 0.26413 1.00000
  S6 S 0.23897 0.99686 0.73587 1.00000
  S7 S 0.24211 0.00314 0.26413 1.00000
  S8 S 0.75789 0.99686 0.73587 1.00000
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