Zn3CdS4

Elasticity Data ELA

MP-ID: mp-981379 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Zn3CdS4

MP-ID

mp-981379

Elements

Sites

Density

4.3345

g/cm³

Volume

167.38

Å³

Cell a

5.5110

Cell b

5.5110

Cell c

5.5110

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
16.08	5.5110	2.2	(1,0,0)
22.82	3.8969	3.9	(1,1,0)
28.04	3.1818	100.0	(1,1,1)
32.49	2.7555	15.7	(2,0,0)
36.46	2.4646	3.3	(2,1,0)
40.08	2.2499	2.0	(2,1,1)
46.61	1.9484	58.6	(2,2,0)
49.63	1.8370	1.2	(3,0,0)
55.29	1.6616	41.3	(3,1,1)
57.97	1.5909	4.2	(2,2,2)
63.12	1.4729	1.1	(3,2,1)
68.05	1.3778	8.7	(4,0,0)
70.45	1.3366	1.0	(4,1,0)
75.14	1.2643	15.7	(3,3,1)
77.45	1.2323	5.1	(4,2,0)
86.52	1.1249	18.0	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.89763

eV/atom

Energy/atom

-10.76925

eV/atom

Energy above Hull

0.0186

eV/atom

Uncorrected Energy

-10.7693

eV/atom

Volume/atom

20.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.680

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.214

GPa

G_VRH

27.769

GPa

Young's Modulus E

72.952

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.348

Vickers Hardness Est.

2.149

GPa

Ductility

Brittle

Anisotropy

0.851

Lame λ

46.701

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8510

Homogeneous Poisson ν

0.3140

Debye Temperature

305.9

Sound Velocity

2,832.1

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (5)

aaadoezk aaadvuoq aaaepdzx aaafibwb aaagbfqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981379

Reference Citation

The crystal structure and related material properties of Zn3CdS4 were obtained from the Materials Project database (MP-ID: mp-981379, 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_Zn3CdS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51101202
_cell_length_b   5.51101202
_cell_length_c   5.51101202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3CdS4
_chemical_formula_sum   'Zn3 Cd1 S4'
_cell_volume   167.37634302
_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
  Zn  Zn0  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.50000000  -0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  -0.00000000  1.0
  Cd  Cd3  1  0.00000000  -0.00000000  -0.00000000  1.0
  S  S4  1  0.26268019  0.26268019  0.26268019  1.0
  S  S5  1  0.73731981  0.73731981  0.26268019  1.0
  S  S6  1  0.26268019  0.73731981  0.73731981  1.0
  S  S7  1  0.73731981  0.26268019  0.73731981  1.0

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