Li20Si3P3S23Cl
Alexandria ALEXAlex-ID: agm005225892 · Space group: Pm (#6)
Basic Information
Formula
Li20Si3P3S23Cl
Alex-ID
agm005225892
Elements
5
Sites
50
Space group
Pm (#6)
Crystal system
monoclinic
Volume
994.66
ų
Cell a
8.8392
Å
Cell b
8.8317
Å
Cell c
12.7421
Å
α angle
89.39
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li20Si3P3S23Cl
Li
20.00 · 40.0%
Si
3.00 · 6.0%
P
3.00 · 6.0%
S
23.00 · 46.0%
Cl
1.00 · 2.0%
Energy & Stability
Energy above hull
0.0483
eV/atom
Formation energy
-1.3496
eV/atom
Corrected total energy
-234.4382
eV
Raw total energy
-219.1786
eV
Electronic Structure
Indirect band gap
2.2383
eV
Direct band gap
2.2945
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB3C3D20E23_3_spg6
Decomposition
Li3PS4 Li2SiS3 Li4SiS4 LiCl
Computed at
2024-10-05 18:17:13
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: agm005225892).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005225892
data_agm005225892
_cell_length_a 8.83925
_cell_length_b 8.83168
_cell_length_c 12.74210
_cell_angle_alpha 89.39259
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 994.66063
_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 0.23970 0.75336 0.30782 1.00000
Li2 Li 0.77848 0.16167 0.25771 1.00000
Li3 Li 0.81173 0.77073 0.77325 1.00000
Li4 Li 0.17924 0.24164 0.75054 1.00000
Li5 Li 0.76030 0.75336 0.30782 1.00000
Li6 Li 0.22152 0.16167 0.25771 1.00000
Li7 Li 0.18827 0.77073 0.77325 1.00000
Li8 Li 0.82076 0.24164 0.75054 1.00000
Li9 Li 0.50000 0.01598 0.93892 1.00000
Li10 Li 0.50000 0.99584 0.44057 1.00000
Li11 Li 0.00000 0.51519 0.58292 1.00000
Li12 Li 0.00000 0.48594 0.05986 1.00000
Li13 Li 0.73696 0.74047 0.01510 1.00000
Li14 Li 0.26212 0.26701 0.00061 1.00000
Li15 Li 0.24039 0.75142 0.53780 1.00000
Li16 Li 0.75356 0.24878 0.50383 1.00000
Li17 Li 0.75961 0.75142 0.53780 1.00000
Li18 Li 0.24644 0.24878 0.50383 1.00000
Li19 Li 0.26304 0.74047 0.01510 1.00000
Li20 Li 0.73788 0.26701 0.00061 1.00000
Si1 Si 0.00000 0.50516 0.82094 1.00000
Si2 Si 0.00000 0.49000 0.33695 1.00000
Si3 Si 0.00000 0.99987 0.51135 1.00000
P1 P 0.50000 0.00773 0.68656 1.00000
P2 P 0.50000 0.00112 0.18621 1.00000
P3 P 0.50000 0.50417 0.00822 1.00000
S1 S 0.80084 0.98877 0.41605 1.00000
S2 S 0.19916 0.98877 0.41605 1.00000
S3 S 0.50000 0.70044 0.91939 1.00000
S4 S 0.50000 0.31998 0.91084 1.00000
S5 S 0.30846 0.49613 0.10147 1.00000
S6 S 0.69154 0.49613 0.10147 1.00000
S7 S 0.00000 0.81316 0.61794 1.00000
S8 S 0.00000 0.20887 0.59427 1.00000
S9 S 0.69719 0.00634 0.09617 1.00000
S10 S 0.30281 0.00634 0.09617 1.00000
S11 S 0.50000 0.81013 0.60164 1.00000
S12 S 0.50000 0.19756 0.59062 1.00000
S13 S 0.20239 0.51777 0.42182 1.00000
S14 S 0.79761 0.51777 0.42182 1.00000
S15 S 0.00000 0.70480 0.92104 1.00000
S16 S 0.00000 0.29381 0.91094 1.00000
S17 S 0.31397 0.01141 0.78441 1.00000
S18 S 0.68603 0.01141 0.78441 1.00000
S19 S 0.50000 0.18740 0.27945 1.00000
S20 S 0.50000 0.80287 0.27068 1.00000
S21 S 0.80069 0.50907 0.72816 1.00000
S22 S 0.19931 0.50907 0.72816 1.00000
S23 S 0.00000 0.31443 0.22801 1.00000
Cl1 Cl 0.00000 0.69640 0.22760 1.00000
