ZnS

弹性数据 ELA

MP-ID: mp-9946 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

ZnS

MP-ID

mp-9946

Elements

Sites

Density

4.1402

g/cm³

Volume

234.57

Å³

Cell a

3.8080

Cell b

3.8080

Cell c

18.6787

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
27.46	3.2476	28.9	(1,0,-1,1)
27.46	3.2476	57.8	(1,-1,0,1)
28.68	3.1131	100.0	(0,0,0,6)
28.71	3.1096	50.0	(1,0,-1,2)
28.71	3.1096	100.0	(1,-1,0,2)
30.68	2.9143	50.9	(1,0,-1,3)
30.68	2.9143	25.5	(0,1,-1,3)
33.26	2.6938	7.9	(1,0,-1,4)
33.26	2.6938	15.8	(1,-1,0,4)
36.34	2.4723	4.1	(1,0,-1,5)
36.34	2.4723	8.2	(1,-1,0,5)
43.63	2.0744	22.8	(1,0,-1,7)
47.73	1.9056	61.0	(1,0,-1,8)
47.77	1.9040	40.3	(2,-1,-1,0)
47.77	1.9040	40.3	(1,1,-2,0)
47.77	1.9040	40.3	(1,-2,1,0)
52.07	1.7565	53.9	(1,0,-1,9)
55.98	1.6425	3.5	(2,0,-2,1)
55.98	1.6425	3.5	(2,-2,0,1)
55.98	1.6425	3.5	(0,2,-2,1)
56.63	1.6253	13.3	(1,0,-1,10)
56.63	1.6253	6.7	(0,1,-1,10)
56.67	1.6243	26.9	(2,-1,-1,6)
56.67	1.6243	53.8	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-0.96202

eV/atom

Energy/atom

-9.43434

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-9.4343

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

4.9052

Electronic Properties

Metallic

Non-metal

Band Gap

2.035

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

69.008

GPa

G_VRH

33.915

GPa

Young's Modulus E

87.423

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.035

Vickers Hardness Est.

3.845

GPa

Ductility

Brittle

Anisotropy

0.166

Lame λ

46.398

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1660

Homogeneous Poisson ν

0.2890

Debye Temperature

352.8

Sound Velocity

3,192.4

m/s

Homogeneity

0.2890

Related Tasks

Related computation task IDs (6)

aaabnefc aaacmzmg aaadslqg aaaelher aaaetxqh aaafinla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9946

Reference Citation

The crystal structure and related material properties of ZnS were obtained from the Materials Project database (MP-ID: mp-9946, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80796266
_cell_length_b   3.80796110
_cell_length_c   18.67874373
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnS
_chemical_formula_sum   'Zn6 S6'
_cell_volume   234.56513409
_cell_formula_units_Z   6
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  0.33333300  0.66666700  0.83326482  1.0
  Zn  Zn1  1  0.66666700  0.33333300  0.33326482  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.66686373  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.16686373  1.0
  Zn  Zn4  1  0.00000000  -0.00000000  0.49994121  1.0
  Zn  Zn5  1  -0.00000000  0.00000000  0.99994121  1.0
  S  S6  1  0.33333300  0.66666700  0.95811559  1.0
  S  S7  1  0.66666700  0.33333300  0.45811559  1.0
  S  S8  1  0.66666700  0.33333300  0.79170821  1.0
  S  S9  1  0.33333300  0.66666700  0.29170821  1.0
  S  S10  1  -0.00000000  -0.00000000  0.62510743  1.0
  S  S11  1  -0.00000000  -0.00000000  0.12510743  1.0

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