Cu2SiS3

Elasticity Data ELA

MP-ID: mp-9248 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Cu2SiS3

MP-ID

mp-9248

Elements

Sites

Density

3.8929

g/cm³

Volume

214.45

Å³

Cell a

6.3641

Cell b

6.3641

Cell c

6.0890

α Angle

90.00

β Angle

90.00

γ Angle

119.59

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
16.02	5.5341	7.9	(1,0,-1,0)
16.11	5.5001	6.6	(1,-1,0,0)
21.70	4.0953	18.0	(1,0,-1,1)
27.87	3.2017	49.4	(1,1,-2,0)
28.04	3.1820	100.0	(2,-1,-1,0)
29.34	3.0445	85.5	(0,0,0,2)
31.57	2.8338	48.9	(1,1,-2,1)
31.73	2.8201	86.4	(2,-1,-1,1)
32.35	2.7670	1.3	(2,0,-2,0)
32.56	2.7501	7.5	(2,-2,0,0)
33.60	2.6675	7.6	(1,0,-1,2)
33.65	2.6637	8.0	(1,-1,0,2)
35.64	2.5191	5.4	(2,0,-2,1)
40.90	2.2063	16.1	(1,1,-2,2)
41.03	2.1998	32.6	(2,-1,-1,2)
43.17	2.0954	3.6	(2,1,-3,0)
43.37	2.0862	2.1	(3,-1,-2,0)
44.23	2.0477	1.1	(2,0,-2,2)
44.39	2.0408	7.9	(2,-2,0,2)
45.99	1.9735	6.1	(3,-1,-2,1)
47.73	1.9055	5.6	(1,0,-1,3)
49.41	1.8447	72.6	(3,0,-3,0)
49.73	1.8334	35.3	(3,-3,0,0)
53.06	1.7261	6.1	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.52910

eV/atom

Energy/atom

-9.62401

eV/atom

Energy above Hull

0.0110

eV/atom

Uncorrected Energy

-4.7768

eV/atom

Volume/atom

17.87

Å³

c/a Ratio

0.9568

Electronic Properties

Metallic

Non-metal

Band Gap

1.197

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

78.911

GPa

G_VRH

36.107

GPa

Young's Modulus E

93.986

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.185

Vickers Hardness Est.

3.531

GPa

Ductility

Brittle

Anisotropy

0.219

Lame λ

54.840

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

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2190

Homogeneous Poisson ν

0.3010

Debye Temperature

387.3

Sound Velocity

3,402.4

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (6)

aaaclsrs aaadcqhu aaadnaqw aaaeubgd aaaezjxg aaafcdil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9248

Reference Citation

The crystal structure and related material properties of Cu2SiS3 were obtained from the Materials Project database (MP-ID: mp-9248, 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_Cu2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36413056
_cell_length_b   6.36413056
_cell_length_c   6.08898100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.59099168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiS3
_chemical_formula_sum   'Cu4 Si2 S6'
_cell_volume   214.45126677
_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
  Cu  Cu0  1  0.32358400  0.00165200  0.98043000  1.0
  Cu  Cu1  1  0.67641600  0.99834800  0.48043000  1.0
  Cu  Cu2  1  0.99834800  0.67641600  0.48043000  1.0
  Cu  Cu3  1  0.00165200  0.32358400  0.98043000  1.0
  Si  Si4  1  0.66848800  0.66848800  0.01066400  1.0
  Si  Si5  1  0.33151200  0.33151200  0.51066400  1.0
  S  S6  1  0.33964600  0.01585800  0.60554100  1.0
  S  S7  1  0.66035400  0.98414200  0.10554100  1.0
  S  S8  1  0.34425000  0.34425000  0.13839500  1.0
  S  S9  1  0.65575000  0.65575000  0.63839500  1.0
  S  S10  1  0.01585800  0.33964600  0.60554100  1.0
  S  S11  1  0.98414200  0.66035400  0.10554100  1.0

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