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Al2ZnS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078069 · Space group: R3m (#160)

Basic Information

Formula
Al2ZnS4
MP-ID
mp-1078069
Elements
3
Sites
7
Density
2.8471
g/cm³
Volume
144.43
ų
Cell a
3.6880
Å
Cell b
3.6880
Å
Cell c
12.4449
Å
α Angle
81.48
°
β Angle
81.48
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.21 12.2614 61.1 (0,0,1)
14.45 6.1307 26.1 (0,0,2)
21.74 4.0871 88.7 (0,0,3)
28.04 3.1820 43.6 (1,0,0)
28.36 3.1468 100.0 (1,1,0)
29.13 3.0653 21.0 (0,0,4)
29.61 3.0171 33.2 (1,0,-1)
30.51 2.9297 11.4 (1,0,2)
32.81 2.7293 14.2 (1,0,-2)
34.18 2.6232 51.0 (1,0,3)
36.65 2.4523 10.5 (0,0,5)
37.28 2.4117 21.8 (1,0,-3)
39.00 2.3097 39.0 (1,0,4)
42.69 2.1180 29.3 (1,0,-4)
44.33 2.0436 1.5 (0,0,6)
44.66 2.0291 7.6 (1,0,5)
48.81 1.8659 9.5 (1,0,-5)
49.43 1.8440 86.7 (1,-1,0)
50.02 1.8235 4.1 (1,-1,1)
50.98 1.7914 41.5 (1,0,6)
50.98 1.7914 20.7 (1,1,-5)
51.77 1.7659 2.1 (1,-1,2)
51.77 1.7659 4.2 (2,1,3)
52.22 1.7516 1.7 (0,0,7)
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Energy Properties

Formation Energy/atom
-1.07689
eV/atom
Energy/atom
-8.86417
eV/atom
Energy above Hull
0.1136
eV/atom
Uncorrected Energy
-4.5139
eV/atom
Volume/atom
20.63
ų
c/a Ratio
3.3744

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 · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1064
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.581%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4736
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.861
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.486
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078069
Reference Citation

The crystal structure and related material properties of Al2ZnS4 were obtained from the Materials Project database (MP-ID: mp-1078069, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68801790
_cell_length_b   3.68801790
_cell_length_c   12.44488735
_cell_angle_alpha   81.47887681
_cell_angle_beta   81.47887681
_cell_angle_gamma   60.00000181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnS4
_chemical_formula_sum   'Al2 Zn1 S4'
_cell_volume   144.42952020
_cell_formula_units_Z   1
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
  Al  Al0  1  0.00075800  0.00075800  0.99772600  1.0
  Al  Al1  1  0.23469000  0.23469000  0.29593000  1.0
  Zn  Zn2  1  0.76917600  0.76917600  0.69247200  1.0
  S  S3  1  0.12151800  0.12151800  0.63544600  1.0
  S  S4  1  0.87653000  0.87653000  0.37041000  1.0
  S  S5  1  0.69782900  0.69782900  0.90651300  1.0
  S  S6  1  0.29550000  0.29550000  0.11350000  1.0
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