CdPS3

Elasticity Data ELA

MP-ID: mp-9330 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CdPS3

MP-ID

mp-9330

Elements

Sites

Density

3.4891

g/cm³

Volume

228.04

Å³

Cell a

7.6406

Cell b

7.6406

Cell c

7.6406

α Angle

48.31

β Angle

48.31

γ Angle

48.31

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
13.15	6.7338	95.3	(1,1,1)
16.95	5.2309	3.1	(1,0,0)
18.59	4.7728	5.3	(1,1,0)
24.10	3.6935	9.2	(2,1,1)
24.10	3.6935	4.6	(1,2,1)
27.54	3.2384	13.4	(2,2,1)
28.55	3.1267	24.7	(1,0,-1)
31.55	2.8359	100.0	(2,1,0)
33.39	2.6838	1.0	(1,1,-1)
33.39	2.6838	2.1	(1,-1,1)
34.29	2.6154	1.7	(2,0,0)
35.24	2.5469	12.9	(3,2,2)
37.69	2.3864	1.9	(2,0,2)
39.33	2.2911	8.0	(2,1,3)
39.33	2.2911	40.4	(3,2,1)
39.37	2.2886	8.0	(3,3,2)
40.09	2.2493	2.3	(3,1,1)
40.18	2.2446	2.6	(3,3,3)
44.49	2.0365	1.4	(2,0,-1)
45.20	2.0061	1.6	(2,1,-1)
45.96	1.9747	2.4	(3,3,1)
45.96	1.9747	1.2	(1,3,3)
47.96	1.8970	2.2	(3,1,0)
47.96	1.8970	1.2	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.52639

eV/atom

Energy/atom

-11.16823

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-11.1682

eV/atom

Volume/atom

22.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.943

Direct Gap

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

11.099

GPa

G_VRH

6.847

GPa

Young's Modulus E

17.038

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.621

Vickers Hardness Est.

0.502

GPa

Ductility

Ductile

Anisotropy

50.537

Lame λ

6.534

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

50.5370

Homogeneous Poisson ν

0.2440

Debye Temperature

163.1

Sound Velocity

1,554.2

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (6)

aaabndmo aaaclnzy aaadvfch aaaemaig aaaemwwg aaafayjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9330

Reference Citation

The crystal structure and related material properties of CdPS3 were obtained from the Materials Project database (MP-ID: mp-9330, 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_CdPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64059727
_cell_length_b   7.64059680
_cell_length_c   7.64059750
_cell_angle_alpha   48.31174799
_cell_angle_beta   48.31174226
_cell_angle_gamma   48.31173570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPS3
_chemical_formula_sum   'Cd2 P2 S6'
_cell_volume   228.04409683
_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  0.66585687  0.66585687  0.66585687  1.0
  Cd  Cd1  1  0.33435057  0.33435057  0.33435057  1.0
  P  P2  1  0.94469683  0.94469683  0.94469683  1.0
  P  P3  1  0.05551787  0.05551787  0.05551787  1.0
  S  S4  1  0.91767974  0.22694775  0.60495798  1.0
  S  S5  1  0.60495798  0.91767974  0.22694775  1.0
  S  S6  1  0.77326275  0.39525242  0.08252222  1.0
  S  S7  1  0.08252222  0.77326275  0.39525242  1.0
  S  S8  1  0.39525242  0.08252222  0.77326275  1.0
  S  S9  1  0.22694775  0.60495798  0.91767974  1.0

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