Li10Zn(PS4)4
Alexandria ALEXAlex-ID: agm005243722 · Space group: Pc (#7)
Basic Information
Formula
Li10Zn(PS4)4
Alex-ID
agm005243722
Elements
4
Sites
62
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,275.87
ų
Cell a
7.8957
Å
Cell b
12.4384
Å
Cell c
17.9970
Å
α angle
46.21
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li10Zn(PS4)4
Li
20.00 · 32.3%
Zn
2.00 · 3.2%
P
8.00 · 12.9%
S
32.00 · 51.6%
Energy & Stability
Energy above hull
0.0222
eV/atom
Formation energy
-1.2054
eV/atom
Corrected total energy
-290.9254
eV
Raw total energy
-269.6947
eV
Electronic Structure
Indirect band gap
2.5614
eV
Direct band gap
2.5829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB4C10D16_3_spg7
Decomposition
LiZnPS4 Li3PS4
Computed at
2024-10-05 18:17:37
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: agm005243722).
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 agm005243722
data_agm005243722
_cell_length_a 7.89565
_cell_length_b 12.43841
_cell_length_c 17.99702
_cell_angle_alpha 46.20821
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1275.86849
_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 0.23734 0.35104 0.15285 1.00000
Li2 Li 0.24418 0.84204 0.15581 1.00000
Li3 Li 0.23853 0.84136 0.65401 1.00000
Li4 Li 0.24118 0.34644 0.65413 1.00000
Li5 Li 0.23498 0.90244 0.35042 1.00000
Li6 Li 0.25263 0.41170 0.33753 1.00000
Li7 Li 0.26382 0.89951 0.84833 1.00000
Li8 Li 0.73618 0.89951 0.34833 1.00000
Li9 Li 0.74737 0.41170 0.83753 1.00000
Li10 Li 0.76502 0.90244 0.85042 1.00000
Li11 Li 0.75882 0.34644 0.15413 1.00000
Li12 Li 0.76147 0.84136 0.15401 1.00000
Li13 Li 0.75582 0.84204 0.65581 1.00000
Li14 Li 0.76266 0.35104 0.65285 1.00000
Li15 Li 0.99656 0.16381 0.07634 1.00000
Li16 Li 0.00344 0.16381 0.57634 1.00000
Li17 Li 0.49480 0.06441 0.42592 1.00000
Li18 Li 0.48929 0.57312 0.42498 1.00000
Li19 Li 0.51071 0.57312 0.92498 1.00000
Li20 Li 0.50520 0.06441 0.92592 1.00000
Zn1 Zn 0.25644 0.41059 0.83941 1.00000
Zn2 Zn 0.74356 0.41059 0.33941 1.00000
P1 P 0.99121 0.08960 0.40957 1.00000
P2 P 0.99941 0.58646 0.41013 1.00000
P3 P 0.00059 0.58646 0.91013 1.00000
P4 P 0.00879 0.08960 0.90957 1.00000
P5 P 0.49270 0.15881 0.09242 1.00000
P6 P 0.50054 0.65420 0.09574 1.00000
P7 P 0.49946 0.65420 0.59574 1.00000
P8 P 0.50730 0.15881 0.59242 1.00000
S1 S 0.99948 0.37864 0.05755 1.00000
S2 S 0.00525 0.88915 0.05530 1.00000
S3 S 0.99475 0.88915 0.55530 1.00000
S4 S 0.00052 0.37864 0.55755 1.00000
S5 S 0.98647 0.74953 0.40866 1.00000
S6 S 0.99347 0.26818 0.40174 1.00000
S7 S 0.00653 0.26818 0.90174 1.00000
S8 S 0.01353 0.74953 0.90866 1.00000
S9 S 0.20784 0.11597 0.33436 1.00000
S10 S 0.21239 0.60713 0.33497 1.00000
S11 S 0.22343 0.60299 0.83682 1.00000
S12 S 0.22272 0.11138 0.83460 1.00000
S13 S 0.27979 0.03015 0.16488 1.00000
S14 S 0.28428 0.53595 0.16044 1.00000
S15 S 0.27789 0.53050 0.66594 1.00000
S16 S 0.29189 0.03130 0.66123 1.00000
S17 S 0.49605 0.31986 0.09639 1.00000
S18 S 0.50281 0.81625 0.09984 1.00000
S19 S 0.49719 0.81625 0.59984 1.00000
S20 S 0.50395 0.31986 0.59639 1.00000
S21 S 0.48402 0.75181 0.44519 1.00000
S22 S 0.50386 0.25658 0.43882 1.00000
S23 S 0.49614 0.25658 0.93882 1.00000
S24 S 0.51598 0.75181 0.94519 1.00000
S25 S 0.70811 0.03130 0.16123 1.00000
S26 S 0.72211 0.53050 0.16594 1.00000
S27 S 0.71572 0.53595 0.66044 1.00000
S28 S 0.72021 0.03015 0.66488 1.00000
S29 S 0.77728 0.11138 0.33460 1.00000
S30 S 0.77657 0.60299 0.33682 1.00000
S31 S 0.78761 0.60713 0.83497 1.00000
S32 S 0.79216 0.11597 0.83436 1.00000
