Li4Zn(PS4)2
Alexandria ALEXAlex-ID: agm005252534 · Space group: P1 (#1)
Basic Information
Formula
Li4Zn(PS4)2
Alex-ID
agm005252534
Elements
4
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
940.09
ų
Cell a
6.3734
Å
Cell b
8.0118
Å
Cell c
18.4106
Å
α angle
89.91
°
β angle
90.00
°
γ angle
89.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn(PS4)2
Li
12.00 · 26.7%
Zn
3.00 · 6.7%
P
6.00 · 13.3%
S
24.00 · 53.3%
Energy & Stability
Energy above hull
0.0220
eV/atom
Formation energy
-1.1467
eV/atom
Corrected total energy
-209.9222
eV
Raw total energy
-193.9992
eV
Electronic Structure
Indirect band gap
2.6223
eV
Direct band gap
2.6223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D8_195_spg1
Decomposition
LiZnPS4 Li3PS4
Computed at
2024-10-05 21:37:29
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: agm005252534).
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 agm005252534
data_agm005252534
_cell_length_a 6.37341
_cell_length_b 8.01179
_cell_length_c 18.41063
_cell_angle_alpha 89.90941
_cell_angle_beta 90.00019
_cell_angle_gamma 89.82381
_cell_volume 940.08580
_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 0.68630 0.24075 0.66812 1.00000
Li2 Li 0.69537 0.25229 0.33889 1.00000
Li3 Li 0.68700 0.24978 0.99634 1.00000
Li4 Li 0.30226 0.26759 0.50152 1.00000
Li5 Li 0.31471 0.25627 0.16877 1.00000
Li6 Li 0.68986 0.76586 0.99703 1.00000
Li7 Li 0.29950 0.74354 0.83607 1.00000
Li8 Li 0.30409 0.73721 0.50187 1.00000
Li9 Li 0.31319 0.74158 0.16471 1.00000
Li10 Li 0.85634 0.00931 0.50716 1.00000
Li11 Li 0.85358 0.01156 0.17211 1.00000
Li12 Li 0.14216 0.50183 0.00784 1.00000
Zn1 Zn 0.29753 0.24657 0.83135 1.00000
Zn2 Zn 0.69176 0.74684 0.66857 1.00000
Zn3 Zn 0.69366 0.74586 0.33477 1.00000
P1 P 0.18781 0.99138 0.66663 1.00000
P2 P 0.20041 0.99367 0.33356 1.00000
P3 P 0.17707 0.00863 0.99920 1.00000
P4 P 0.79657 0.49894 0.83042 1.00000
P5 P 0.82889 0.50478 0.50356 1.00000
P6 P 0.82791 0.49898 0.16848 1.00000
S1 S 0.30974 0.21427 0.70321 1.00000
S2 S 0.32286 0.20735 0.37158 1.00000
S3 S 0.32577 0.21927 0.03616 1.00000
S4 S 0.66007 0.27775 0.86375 1.00000
S5 S 0.67143 0.29192 0.53493 1.00000
S6 S 0.67699 0.29049 0.20725 1.00000
S7 S 0.33170 0.77694 0.70345 1.00000
S8 S 0.33482 0.77343 0.36982 1.00000
S9 S 0.32298 0.79202 0.03323 1.00000
S10 S 0.67360 0.71374 0.86693 1.00000
S11 S 0.67297 0.72202 0.53858 1.00000
S12 S 0.67929 0.71898 0.20637 1.00000
S13 S 0.16726 0.00455 0.88663 1.00000
S14 S 0.21490 0.00165 0.55515 1.00000
S15 S 0.20774 0.99549 0.22193 1.00000
S16 S 0.81692 0.49724 0.71832 1.00000
S17 S 0.83505 0.50823 0.39053 1.00000
S18 S 0.78687 0.50802 0.05710 1.00000
S19 S 0.88099 0.98619 0.70371 1.00000
S20 S 0.88491 0.98851 0.36992 1.00000
S21 S 0.87487 0.00844 0.03853 1.00000
S22 S 0.10780 0.48647 0.87083 1.00000
S23 S 0.11648 0.50328 0.54831 1.00000
S24 S 0.12667 0.50052 0.20362 1.00000
