Navigation

HEAS Data Platform · Materials Science Database

Cu2SiS3

Elasticity Data ELA

MP-ID: mp-15895 · Space group: Cc (#9)

Basic Information

Formula
Cu2SiS3
MP-ID
mp-15895
Elements
3
Sites
12
Density
3.9139
g/cm³
Volume
213.30
ų
Cell a
6.4251
Å
Cell b
6.4251
Å
Cell c
6.3369
Å
α Angle
81.05
°
β Angle
81.05
°
γ Angle
120.78
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.86 5.5862 2.3 (1,-1,0)
16.72 5.3034 7.2 (1,0,0)
19.00 4.6719 1.6 (1,0,1)
21.71 4.0930 5.7 (1,-1,1)
25.28 3.5227 1.2 (1,0,-1)
29.62 3.0164 100.0 (2,-1,1)
29.65 3.0128 52.0 (1,1,0)
29.71 3.0072 50.4 (0,0,2)
29.82 2.9965 4.1 (1,0,2)
32.92 2.7207 4.2 (2,0,1)
33.80 2.6517 1.2 (2,0,0)
33.85 2.6479 1.8 (1,-1,2)
34.10 2.6291 8.6 (2,-1,-1)
34.89 2.5716 4.1 (1,1,2)
35.43 2.5333 1.4 (2,-2,1)
38.28 2.3511 2.9 (1,0,-2)
40.82 2.2106 2.2 (2,0,-1)
43.18 2.0951 3.7 (3,-2,0)
48.23 1.8869 1.4 (1,-1,3)
48.76 1.8675 1.8 (2,0,3)
48.91 1.8621 20.6 (3,-3,0)
49.08 1.8560 20.4 (1,1,-2)
49.55 1.8397 40.6 (3,0,1)
49.62 1.8371 39.9 (2,-1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.53061
eV/atom
Energy/atom
-9.62552
eV/atom
Energy above Hull
0.0095
eV/atom
Uncorrected Energy
-4.7783
eV/atom
Volume/atom
17.78
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.118
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
78.369
GPa
GVRH
35.964
GPa
Young's Modulus E
93.578
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.179
Vickers Hardness Est.
3.538
GPa
Ductility
Brittle
Anisotropy
0.672
Lame λ
54.393
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 AU
0.6720
Homogeneous Poisson ν
0.3010
Debye Temperature
386.2
K
Sound Velocity
3,386.3
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15895
Reference Citation

The crystal structure and related material properties of Cu2SiS3 were obtained from the Materials Project database (MP-ID: mp-15895, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cu2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42513233
_cell_length_b   6.42513233
_cell_length_c   6.33687186
_cell_angle_alpha   81.04735880
_cell_angle_beta   81.04735880
_cell_angle_gamma   120.78498183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiS3
_chemical_formula_sum   'Cu4 Si2 S6'
_cell_volume   213.30002513
_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  0.24821600  0.75838100  0.00258100  1.0
  Cu  Cu1  1  0.75838100  0.24821600  0.50258100  1.0
  Cu  Cu2  1  0.41309800  0.58818200  0.50083900  1.0
  Cu  Cu3  1  0.58818200  0.41309800  0.00083900  1.0
  Si  Si4  1  0.93994400  0.10908200  0.97941300  1.0
  Si  Si5  1  0.10908200  0.93994400  0.47941300  1.0
  S  S6  1  0.64668300  0.12391100  0.88184400  1.0
  S  S7  1  0.12391100  0.64668300  0.38184400  1.0
  S  S8  1  0.81344400  0.96514500  0.35505300  1.0
  S  S9  1  0.96514500  0.81344400  0.85505300  1.0
  S  S10  1  0.29051300  0.45920100  0.88296900  1.0
  S  S11  1  0.45920100  0.29051300  0.38296900  1.0
Get direct link