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Li3Pa3S8

Alexandria ALEX

Alex-ID: agm005697046 · Space group: R-3m (#166)

Basic Information

Formula
Li3Pa3S8
Alex-ID
agm005697046
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.57
ų
Cell a
7.6717
Å
Cell b
7.6717
Å
Cell c
7.6717
Å
α angle
63.59
°
β angle
63.59
°
γ angle
63.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pa3S8
Li
3.00 · 21.4%
Pa
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-1.8873
eV/atom
Corrected total energy
-93.6798
eV
Raw total energy
-88.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9132
Total magnetisation
2.0348
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Li3PaS4 PaS2

Computed at

2023-06-29 10:10:44.977810

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: agm005697046).

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 agm005697046
data_agm005697046
_cell_length_a     7.67169
_cell_length_b     7.67169
_cell_length_c     7.67169
_cell_angle_alpha  63.58650
_cell_angle_beta   63.58650
_cell_angle_gamma  63.58651
_cell_volume       344.57411
_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 0.38897 0.38897 0.38897 1.00000
  Li2 Li 0.61103 0.61103 0.61103 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75367 0.75367 0.75367 1.00000
  S2 S 0.22358 0.75613 0.75613 1.00000
  S3 S 0.75613 0.22358 0.75613 1.00000
  S4 S 0.75613 0.75613 0.22358 1.00000
  S5 S 0.24633 0.24633 0.24633 1.00000
  S6 S 0.77642 0.24387 0.24387 1.00000
  S7 S 0.24387 0.77642 0.24387 1.00000
  S8 S 0.24387 0.24387 0.77642 1.00000
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