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LiPu2PaS5

Alexandria ALEX

Alex-ID: agm005159255 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPu2PaS5
Alex-ID
agm005159255
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
377.95
ų
Cell a
3.9391
Å
Cell b
8.3957
Å
Cell c
11.7563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2PaS5
Li
2.00 · 11.1%
Pu
4.00 · 22.2%
Pa
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-1.9655
eV/atom
Corrected total energy
-156.8057
eV
Raw total energy
-150.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
38.3907
Total magnetisation
23.4416
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Li3PaS4 PuPaS3 Pu3S4 Li2S

Computed at

2023-01-09 17:36:42.934599

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: agm005159255).

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 agm005159255
data_agm005159255
_cell_length_a     3.93908
_cell_length_b     8.39569
_cell_length_c     11.75629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.56743
_cell_volume       377.94597
_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 0.52104 0.04209 0.97029 1.00000
  Li2 Li 0.47896 0.95791 0.47029 1.00000
  Pu1 Pu 0.87569 0.75139 0.80226 1.00000
  Pu2 Pu 0.10421 0.20843 0.68528 1.00000
  Pu3 Pu 0.12431 0.24861 0.30226 1.00000
  Pu4 Pu 0.89579 0.79157 0.18528 1.00000
  Pa1 Pa 0.79558 0.59116 0.50778 1.00000
  Pa2 Pa 0.20442 0.40884 0.00778 1.00000
  S1 S 0.36774 0.73548 0.99996 1.00000
  S2 S 0.68912 0.37825 0.85017 1.00000
  S3 S 0.49723 0.99445 0.77454 1.00000
  S4 S 0.28585 0.57170 0.66734 1.00000
  S5 S 0.94815 0.89630 0.56637 1.00000
  S6 S 0.63226 0.26452 0.49996 1.00000
  S7 S 0.31088 0.62175 0.35017 1.00000
  S8 S 0.50277 0.00555 0.27454 1.00000
  S9 S 0.71415 0.42830 0.16734 1.00000
  S10 S 0.05185 0.10370 0.06637 1.00000
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