Li6Zn3(PS4)4
High-Entropy Materials HEAMP-ID: mp-1147598 · Space group: P1 (#1)
Basic Information
Formula
Li6Zn3(PS4)4
MP-ID
mp-1147598
Elements
4
Sites
116
Density
2.4079
g/cm³
Volume
2,413.11
ų
Cell a
9.1276
Å
Cell b
11.5070
Å
Cell c
22.9753
Å
α Angle
89.89
°
β Angle
90.01
°
γ Angle
89.95
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 3.85 | 22.9753 | 33.9 | (0,0,1) |
| 7.68 | 11.5069 | 4.8 | (0,1,0) |
| 8.59 | 10.2963 | 7.6 | (0,1,1) |
| 8.60 | 10.2811 | 1.2 | (0,1,-1) |
| 10.43 | 8.4832 | 1.1 | (1,0,-1) |
| 10.87 | 8.1373 | 3.2 | (0,1,2) |
| 10.89 | 8.1223 | 3.2 | (0,1,-2) |
| 12.37 | 7.1540 | 2.8 | (1,1,0) |
| 12.38 | 7.1480 | 1.7 | (1,-1,0) |
| 12.96 | 6.8286 | 3.8 | (1,1,-1) |
| 12.98 | 6.8229 | 3.1 | (1,-1,1) |
| 13.88 | 6.3809 | 3.4 | (0,1,3) |
| 14.58 | 6.0755 | 1.3 | (1,1,2) |
| 14.59 | 6.0726 | 1.4 | (1,-1,-2) |
| 14.59 | 6.0699 | 1.4 | (1,1,-2) |
| 14.60 | 6.0656 | 1.3 | (1,-1,2) |
| 15.10 | 5.8674 | 2.4 | (1,0,-3) |
| 15.10 | 5.8664 | 2.2 | (1,0,3) |
| 16.97 | 5.2252 | 1.7 | (1,1,-3) |
| 16.98 | 5.2222 | 1.4 | (1,-1,3) |
| 17.24 | 5.1430 | 1.1 | (0,1,4) |
| 17.27 | 5.1354 | 1.4 | (0,1,-4) |
| 18.22 | 4.8691 | 74.8 | (1,2,0) |
| 18.23 | 4.8653 | 74.3 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-1.00207
eV/atom
Energy/atom
-4.55700
eV/atom
Energy above Hull
0.0094
eV/atom
Uncorrected Energy
-7.9506
eV/atom
Volume/atom
20.80
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.552
Element Family
Metalloid-Nonmetal
Solute Fraction
0.448
Interstitial Fraction
0.138
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1620
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6610
J/mol·K
Ω Parameter
0.0433
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.009%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6393
smaller = more stable mixing
VEC
5.448
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-94.608
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8382
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1147598
Reference Citation
The crystal structure and related material properties of Li6Zn3(PS4)4 were obtained from the Materials Project database (MP-ID: mp-1147598, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li6Zn3(PS4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12758334
_cell_length_b 11.50695332
_cell_length_c 22.97533952
_cell_angle_alpha 89.89407205
_cell_angle_beta 90.00967199
_cell_angle_gamma 89.95108936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Zn3(PS4)4
_chemical_formula_sum 'Li24 Zn12 P16 S64'
_cell_volume 2413.11038945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.74692958 0.99432618 0.62681807 1.0
Li Li1 1 0.74746450 0.99383607 0.87317902 1.0
Li Li2 1 0.25232949 0.75154625 0.74897383 1.0
Li Li3 1 0.24815738 0.73890280 0.99851095 1.0
Li Li4 1 0.50558421 0.49807165 0.25117462 1.0
Li Li5 1 0.50314483 0.00005299 0.25004705 1.0
Li Li6 1 0.50009388 0.50180041 0.50130529 1.0
Li Li7 1 0.49852144 -0.00002110 0.49596694 1.0
Li Li8 1 0.00611927 0.75223016 0.37377584 1.0
Li Li9 1 0.00281301 0.25036564 0.37491170 1.0
Li Li10 1 0.50437361 0.49979992 0.75033338 1.0
Li Li11 1 0.49276801 0.00191210 0.74901517 1.0
Li Li12 1 0.00510446 0.74819457 0.62156538 1.0
Li Li13 1 0.00114327 0.25192830 0.62500508 1.0
Li Li14 1 0.50943877 0.49767207 0.99882693 1.0
Li Li15 1 0.49309862 0.00199767 0.00337067 1.0
Li Li16 1 0.99386317 0.74703665 0.87418347 1.0
Li Li17 1 0.00072352 0.25345922 0.87600443 1.0
Li Li18 1 0.99692283 0.74973942 0.12755253 1.0
Li Li19 1 0.00099912 0.25171882 0.12481248 1.0
Li Li20 1 0.50001398 0.74770886 0.62321441 1.0
Li Li21 1 0.51053311 0.74723708 0.87608671 1.0
Li Li22 1 0.00835275 0.00209312 0.74878040 1.0
Li Li23 1 0.99242559 0.49793042 0.00070254 1.0
Zn Zn24 1 0.49947202 0.25164912 0.12415606 1.0
Zn Zn25 1 0.50667065 0.74786171 0.12766782 1.0
Zn Zn26 1 0.50071999 0.25009845 0.37408545 1.0
Zn Zn27 1 0.49950331 0.75070905 0.37572767 1.0
Zn Zn28 1 0.00174777 0.49922833 0.25004864 1.0
Zn Zn29 1 0.99762745 0.00089148 0.25014464 1.0
Zn Zn30 1 0.49099548 0.25004852 0.62540203 1.0
Zn Zn31 1 0.00002340 0.49993934 0.49977254 1.0
Zn Zn32 1 0.00554596 0.00160036 0.49832358 1.0
Zn Zn33 1 0.49160251 0.25261032 0.87549872 1.0
Zn Zn34 1 0.99146977 0.50010113 0.74989639 1.0
Zn Zn35 1 0.99963418 0.00035433 0.00196467 1.0
P P36 1 0.75064642 0.24968745 0.24980190 1.0
P P37 1 0.75100382 0.74990222 0.25104171 1.0
P P38 1 0.75135235 0.24953522 0.49973380 1.0
P P39 1 0.74983644 0.74578687 0.49897706 1.0
P P40 1 0.25092352 0.49997759 0.37518714 1.0
P P41 1 0.25087286 0.00093758 0.37388768 1.0
P P42 1 0.74726983 0.24949820 0.74734350 1.0
P P43 1 0.75054055 0.75185009 0.75134280 1.0
P P44 1 0.24571873 0.49841316 0.62764900 1.0
P P45 1 0.25339948 0.99674428 0.62144676 1.0
P P46 1 0.74575787 0.24683645 0.00178814 1.0
P P47 1 0.75182371 0.75879894 0.99992619 1.0
P P48 1 0.24837131 0.49567376 0.87702902 1.0
P P49 1 0.24913717 0.00271287 0.87416242 1.0
P P50 1 0.25410027 0.50499890 0.12590884 1.0
P P51 1 0.24770270 0.00008315 0.12561127 1.0
S S52 1 0.86194266 0.35336470 0.05215201 1.0
S S53 1 0.86870788 0.86474316 0.05522630 1.0
S S54 1 0.86576055 0.36104178 0.30213045 1.0
S S55 1 0.86686834 0.86151226 0.30280980 1.0
S S56 1 0.37170979 0.61176762 0.17974398 1.0
S S57 1 0.36719475 0.10952206 0.17667687 1.0
S S58 1 0.86510636 0.36020200 0.55209951 1.0
S S59 1 0.87118975 0.86124020 0.55038585 1.0
S S60 1 0.36545644 0.61134725 0.42754928 1.0
S S61 1 0.36386119 0.11346193 0.42611244 1.0
S S62 1 0.86013523 0.35843876 0.80113757 1.0
S S63 1 0.87542918 0.86003630 0.80208261 1.0
S S64 1 0.36834158 0.60623478 0.67787806 1.0
S S65 1 0.36060990 0.11033887 0.67643694 1.0
S S66 1 0.37101344 0.60597810 0.92676539 1.0
S S67 1 0.37121814 0.10711144 0.92765589 1.0
S S68 1 0.63454012 0.64637294 0.30663984 1.0
S S69 1 0.63640819 0.14488122 0.30591165 1.0
S S70 1 0.64094640 0.64364004 0.55407942 1.0
S S71 1 0.62783076 0.14529454 0.55504101 1.0
S S72 1 0.13721109 0.89613117 0.42988517 1.0
S S73 1 0.13608384 0.39504005 0.43096754 1.0
S S74 1 0.63303707 0.64614166 0.80255630 1.0
S S75 1 0.62539244 0.14626067 0.80406627 1.0
S S76 1 0.13110049 0.89410914 0.67581797 1.0
S S77 1 0.12742788 0.39360276 0.68198149 1.0
S S78 1 0.63185945 0.65196461 0.05417808 1.0
S S79 1 0.62732269 0.14116193 0.05585379 1.0
S S80 1 0.13026539 0.89480059 0.93089588 1.0
S S81 1 0.12845433 0.39559160 0.92928397 1.0
S S82 1 0.13272885 0.89602918 0.18114213 1.0
S S83 1 0.13753504 0.39812068 0.18044918 1.0
S S84 1 0.86566057 0.13879657 0.19728122 1.0
S S85 1 0.86383366 0.63749064 0.19868273 1.0
S S86 1 0.86375572 0.13780836 0.44712727 1.0
S S87 1 0.87630850 0.64252148 0.44664257 1.0
S S88 1 0.36613014 0.38886774 0.32265164 1.0
S S89 1 0.36650016 0.88901062 0.32216377 1.0
S S90 1 0.86718010 0.14071872 0.69681654 1.0
S S91 1 0.87518766 0.64744895 0.69770383 1.0
S S92 1 0.36098192 0.38901432 0.57395417 1.0
S S93 1 0.37605571 0.89528806 0.57029150 1.0
S S94 1 0.86694772 0.13578274 0.94802334 1.0
S S95 1 0.86738329 0.64997965 0.94959562 1.0
S S96 1 0.36695328 0.39134718 0.82206477 1.0
S S97 1 0.37045560 0.89207416 0.82410965 1.0
S S98 1 0.36840419 0.39370582 0.07298159 1.0
S S99 1 0.36768311 0.88599852 0.07460115 1.0
S S100 1 0.63390790 0.35347888 0.19433134 1.0
S S101 1 0.63852577 0.85603858 0.19491699 1.0
S S102 1 0.63134134 0.35284188 0.44541757 1.0
S S103 1 0.63869997 0.85398369 0.44308769 1.0
S S104 1 0.13571197 0.60395882 0.31911579 1.0
S S105 1 0.13451878 0.10511283 0.31827439 1.0
S S106 1 0.62761220 0.35394053 0.69372867 1.0
S S107 1 0.62764977 0.85480795 0.69672015 1.0
S S108 1 0.13454092 0.60190526 0.56982924 1.0
S S109 1 0.12810915 0.10470899 0.56978875 1.0
S S110 1 0.63533837 0.35006569 0.94359310 1.0
S S111 1 0.62442391 0.86287008 0.94841803 1.0
S S112 1 0.12927315 0.60258801 0.81993797 1.0
S S113 1 0.12590606 0.10477226 0.82372563 1.0
S S114 1 0.12940897 0.60578234 0.07238208 1.0
S S115 1 0.13853629 0.10574354 0.06881121 1.0
