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Li5PS4

Alexandria ALEX

Alex-ID: agm002157136 · Space group: Immm (#71)

Basic Information

Formula
Li5PS4
Alex-ID
agm002157136
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.20
ų
Cell a
3.7505
Å
Cell b
6.8537
Å
Cell c
7.6530
Å
α angle
116.57
°
β angle
104.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PS4
P
1.00 · 10.0%
S
4.00 · 40.0%
Li
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-1.1545
eV/atom
Corrected total energy
-43.0333
eV
Raw total energy
-40.3795
eV

Electronic Structure

Indirect band gap
1.2885
eV
Direct band gap
1.9164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Li3PS4 Li2S P

Computed at

2018-06-06 05:33:04

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: agm002157136).

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 agm002157136
data_agm002157136
_cell_length_a     3.75052
_cell_length_b     6.85366
_cell_length_c     7.65299
_cell_angle_alpha  116.57345
_cell_angle_beta   104.18358
_cell_angle_gamma  90.00339
_cell_volume       169.20438
_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
  P1 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.00011 0.75173 0.00027 1.00000
  S2 S 0.70039 0.20031 0.40032 1.00000
  S3 S 0.29961 0.79969 0.59968 1.00000
  S4 S 0.99989 0.24827 0.99973 1.00000
  Li1 Li 0.17794 0.39277 0.35519 1.00000
  Li2 Li 0.17808 0.96337 0.35556 1.00000
  Li3 Li 0.82192 0.03663 0.64444 1.00000
  Li4 Li 0.82206 0.60723 0.64481 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
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