Navigation

HEAS Data Platform · Materials Science Database

Li3(PaS3)2

Alexandria ALEX

Alex-ID: agm005602738 · Space group: C2/m (#12)

Basic Information

Formula
Li3(PaS3)2
Alex-ID
agm005602738
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.86
ų
Cell a
6.9003
Å
Cell b
6.8568
Å
Cell c
6.5399
Å
α angle
79.39
°
β angle
68.53
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(PaS3)2
Li
3.00 · 27.3%
Pa
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.8632
eV/atom
Corrected total energy
-69.9983
eV
Raw total energy
-66.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.9483
Total magnetisation
1.0729
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Li3PaS4 PaS2

Computed at

2023-06-12 15:33:23.478730

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: agm005602738).

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 agm005602738
data_agm005602738
_cell_length_a     6.90034
_cell_length_b     6.85682
_cell_length_c     6.53987
_cell_angle_alpha  79.38960
_cell_angle_beta   68.53477
_cell_angle_gamma  59.78982
_cell_volume       248.85763
_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 0.34033 0.31935 0.00000 1.00000
  Li3 Li 0.65967 0.68065 1.00000 1.00000
  Pa1 Pa 0.16652 0.66696 0.50000 1.00000
  Pa2 Pa 0.83348 0.33304 0.50000 1.00000
  S1 S 0.41401 0.63724 0.74829 1.00000
  S2 S 0.77590 0.00000 0.76150 1.00000
  S3 S 0.05125 0.36276 0.74829 1.00000
  S4 S 0.22410 1.00000 0.23850 1.00000
  S5 S 0.58599 0.36276 0.25171 1.00000
  S6 S 0.94875 0.63724 0.25171 1.00000
Get direct link