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Li5PaS6

Alexandria ALEX

Alex-ID: agm003676802 · Space group: C2/m (#12)

Basic Information

Formula
Li5PaS6
Alex-ID
agm003676802
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.12
ų
Cell a
6.4601
Å
Cell b
6.4070
Å
Cell c
6.4441
Å
α angle
60.19
°
β angle
80.44
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PaS6
Li
5.00 · 41.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-1.5025
eV/atom
Corrected total energy
-61.8631
eV
Raw total energy
-57.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.9502
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Li3PaS4 Li2S LiS13

Computed at

2022-04-28 05:05:27.426663

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: agm003676802).

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 agm003676802
data_agm003676802
_cell_length_a     6.46013
_cell_length_b     6.40703
_cell_length_c     6.44409
_cell_angle_alpha  60.19008
_cell_angle_beta   80.43526
_cell_angle_gamma  70.47330
_cell_volume       218.11913
_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 0.50000 0.16956 0.66089 1.00000
  Li2 Li 1.00000 0.33261 0.33479 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.66739 0.66521 1.00000
  Li5 Li 0.50000 0.83044 0.33911 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74654 0.08511 0.33145 1.00000
  S2 S 0.25346 0.58344 0.33145 1.00000
  S3 S 0.24789 0.24975 1.00000 1.00000
  S4 S 0.75211 0.75025 0.00000 1.00000
  S5 S 0.74654 0.41656 0.66855 1.00000
  S6 S 0.25346 0.91489 0.66855 1.00000
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