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LiPuU2S5

Alexandria ALEX

Alex-ID: agm005159208 · Space group: I4/mcm (#140)

Basic Information

Formula
LiPuU2S5
Alex-ID
agm005159208
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
338.30
ų
Cell a
7.1063
Å
Cell b
7.1063
Å
Cell c
8.3742
Å
α angle
115.11
°
β angle
115.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuU2S5
Li
2.00 · 11.1%
Pu
2.00 · 11.1%
U
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-1.7512
eV/atom
Corrected total energy
-150.4394
eV
Raw total energy
-143.8048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3540
Total magnetisation
11.3401
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PuUS3 U2S3 Li2S

Computed at

2023-01-09 16:33:06.369290

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: agm005159208).

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 agm005159208
data_agm005159208
_cell_length_a     7.10631
_cell_length_b     7.10631
_cell_length_c     8.37419
_cell_angle_alpha  115.10629
_cell_angle_beta   115.10629
_cell_angle_gamma  90.00000
_cell_volume       338.29963
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Pu1 Pu 0.25000 0.25000 0.50000 1.00000
  Pu2 Pu 0.75000 0.75000 0.50000 1.00000
  U1 U 0.12210 0.37790 0.00000 1.00000
  U2 U 0.62210 0.12210 1.00000 1.00000
  U3 U 0.37790 0.87790 0.00000 1.00000
  U4 U 0.87790 0.62210 0.00000 1.00000
  S1 S 0.96574 0.46574 0.28408 1.00000
  S2 S 0.68167 0.18167 0.71592 1.00000
  S3 S 0.03426 0.53426 0.71592 1.00000
  S4 S 0.18167 0.03426 0.71592 1.00000
  S5 S 0.53426 0.68167 0.71592 1.00000
  S6 S 0.81833 0.96574 0.28408 1.00000
  S7 S 0.46574 0.31833 0.28408 1.00000
  S8 S 0.31833 0.81833 0.28408 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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