CdS

Elasticity Data ELA

MP-ID: mp-672 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CdS

MP-ID

mp-672

Elements

Sites

Density

4.7023

g/cm³

Volume

102.04

Å³

Cell a

4.1688

Cell b

4.1688

Cell c

6.7796

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

Yes

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
24.66	3.6103	58.8	(1,0,-1,0)
26.29	3.3898	43.3	(0,0,0,2)
28.00	3.1866	100.0	(1,0,-1,1)
36.35	2.4712	27.3	(1,0,-1,2)
43.41	2.0844	48.8	(2,-1,-1,0)
47.46	1.9156	49.8	(1,0,-1,3)
50.56	1.8052	7.6	(2,0,-2,0)
51.47	1.7756	38.6	(2,-1,-1,2)
52.46	1.7444	17.2	(2,0,-2,1)
54.11	1.6949	2.7	(0,0,0,4)
57.87	1.5933	6.7	(2,0,-2,2)
60.33	1.5343	2.9	(1,0,-1,4)
66.27	1.4104	17.4	(2,0,-2,3)
68.80	1.3646	5.8	(3,-1,-2,0)
70.38	1.3377	4.6	(3,-1,-2,1)
70.38	1.3377	9.1	(2,1,-3,1)
71.78	1.3150	6.7	(2,-1,-1,4)
74.79	1.2694	12.5	(1,0,-1,5)
75.04	1.2659	6.0	(3,-1,-2,2)
77.21	1.2356	1.3	(2,0,-2,4)
79.67	1.2034	7.7	(3,0,-3,0)
82.59	1.1681	19.0	(3,-1,-2,3)
85.65	1.1341	5.8	(3,0,-3,2)
85.65	1.1341	2.9	(0,3,-3,2)

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Energy Properties

Formation Energy/atom

-0.77661

eV/atom

Energy/atom

-14.84612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8461

eV/atom

Volume/atom

25.51

Å³

c/a Ratio

1.6263

Electronic Properties

Metallic

Non-metal

Band Gap

1.116

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

53.116

GPa

G_VRH

17.290

GPa

Young's Modulus E

46.793

GPa

Poisson Ratio ν

0.353

Pugh Ratio K/G

3.072

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.161

Lame λ

41.589

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1610

Homogeneous Poisson ν

0.3530

Debye Temperature

218.1

Sound Velocity

2,156.8

m/s

Homogeneity

0.3530

Related Tasks

Related computation task IDs (7)

aaacitss aaacllyb aaaehins aaaeuqqs aaaexrfc aaafsbiu aaagbnjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672

Reference Citation

The crystal structure and related material properties of CdS were obtained from the Materials Project database (MP-ID: mp-672, 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_CdS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16883814
_cell_length_b   4.16883806
_cell_length_c   6.77961741
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000064
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdS
_chemical_formula_sum   'Cd2 S2'
_cell_volume   102.03892478
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.66666700  0.33333300  0.50022437  1.0
  Cd  Cd1  1  0.33333300  0.66666700  0.00022437  1.0
  S  S2  1  0.66666700  0.33333300  0.87677563  1.0
  S  S3  1  0.33333300  0.66666700  0.37677563  1.0

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