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ZnS

Elasticity Data ELA

MP-ID: mp-13456 · Space group: R3m (#160)

Basic Information

Formula
ZnS
MP-ID
mp-13456
Elements
2
Sites
10
Density
4.1392
g/cm³
Volume
195.52
ų
Cell a
15.7251
Å
Cell b
15.7251
Å
Cell c
15.7251
Å
α Angle
13.91
°
β Angle
13.91
°
γ Angle
13.91
°
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
27.11 3.2895 12.1 (1,0,0)
27.31 3.2653 42.5 (1,1,0)
28.12 3.1736 100.0 (2,1,1)
28.67 3.1141 96.1 (5,5,5)
28.71 3.1097 46.2 (2,2,1)
30.23 2.9564 43.6 (3,2,2)
30.23 2.9564 21.8 (2,2,3)
31.15 2.8714 13.9 (3,3,2)
31.15 2.8714 27.8 (3,2,3)
33.26 2.6940 7.3 (4,3,3)
34.43 2.6046 12.9 (4,4,3)
37.00 2.4296 4.2 (5,4,4)
37.00 2.4296 2.1 (4,4,5)
38.38 2.3454 1.4 (5,4,5)
41.30 2.1859 1.7 (6,5,5)
42.84 2.1110 3.5 (6,6,5)
42.84 2.1110 7.0 (6,5,6)
46.05 1.9710 22.5 (7,6,6)
46.05 1.9710 11.2 (6,6,7)
47.72 1.9060 6.3 (7,7,6)
47.72 1.9060 12.5 (7,6,7)
47.77 1.9039 38.7 (1,-1,0)
47.77 1.9039 77.4 (1,0,-1)
51.17 1.7852 27.3 (8,7,7)
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Energy Properties

Formation Energy/atom
-0.96189
eV/atom
Energy/atom
-9.43421
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-9.4342
eV/atom
Volume/atom
19.55
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.042
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
68.983
GPa
GVRH
33.527
GPa
Young's Modulus E
86.558
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.058
Vickers Hardness Est.
3.711
GPa
Ductility
Brittle
Anisotropy
0.196
Lame λ
46.632
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1960
Homogeneous Poisson ν
0.2910
Debye Temperature
350.9
K
Sound Velocity
3,175.3
m/s
Homogeneity
0.2910

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13456
Reference Citation

The crystal structure and related material properties of ZnS were obtained from the Materials Project database (MP-ID: mp-13456, 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_ZnS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.72505019
_cell_length_b   15.72505019
_cell_length_c   15.72504922
_cell_angle_alpha   13.90840122
_cell_angle_beta   13.90840122
_cell_angle_gamma   13.90840164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnS
_chemical_formula_sum   'Zn5 S5'
_cell_volume   195.52211023
_cell_formula_units_Z   5
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
  Zn  Zn0  1  0.73331173  0.73331173  0.73331173  1.0
  Zn  Zn1  1  0.13330576  0.13330576  0.13330576  1.0
  Zn  Zn2  1  0.53332404  0.53332404  0.53332404  1.0
  Zn  Zn3  1  0.26667929  0.26667929  0.26667929  1.0
  Zn  Zn4  1  0.99994221  0.99994221  0.99994221  1.0
  S  S5  1  0.68329186  0.68329186  0.68329186  1.0
  S  S6  1  0.08340022  0.08340022  0.08340022  1.0
  S  S7  1  0.48330707  0.48330707  0.48330707  1.0
  S  S8  1  0.21674725  0.21674725  0.21674725  1.0
  S  S9  1  0.95001656  0.95001656  0.95001656  1.0
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