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Cu3BiS3

Elasticity Data ELA

MP-ID: mp-607291 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
Cu3BiS3
MP-ID
mp-607291
Elements
3
Sites
28
Density
6.0205
g/cm³
Volume
547.01
ų
Cell a
6.7656
Å
Cell b
7.7440
Å
Cell c
10.4405
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
15.61 5.6777 12.7 (1,0,1)
16.98 5.2203 11.6 (0,0,2)
19.39 4.5789 42.4 (1,1,1)
20.52 4.3286 1.9 (0,1,2)
21.50 4.1330 1.2 (1,0,2)
22.97 3.8720 30.4 (0,2,0)
24.41 3.6462 3.7 (1,1,2)
24.52 3.6304 10.4 (0,2,1)
26.35 3.3828 8.2 (2,0,0)
26.52 3.3606 13.7 (1,2,0)
27.89 3.1989 40.6 (1,2,1)
28.11 3.1744 2.1 (0,1,3)
28.71 3.1099 15.4 (0,2,2)
28.80 3.1000 47.9 (2,1,0)
28.85 3.0947 38.4 (1,0,3)
30.07 2.9717 27.4 (2,1,1)
31.12 2.8738 100.0 (1,1,3)
31.51 2.8389 6.1 (2,0,2)
31.67 2.8257 14.1 (1,2,2)
33.62 2.6654 47.8 (2,1,2)
34.36 2.6101 7.8 (0,0,4)
34.66 2.5883 16.7 (0,2,3)
35.83 2.5059 5.8 (0,3,1)
36.30 2.4749 3.1 (2,2,1)
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Energy Properties

Formation Energy/atom
-0.27577
eV/atom
Energy/atom
-16.72502
eV/atom
Energy above Hull
0.0136
eV/atom
Uncorrected Energy
-4.2881
eV/atom
Volume/atom
19.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.730
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
33.375
GPa
GVRH
10.463
GPa
Young's Modulus E
28.419
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.190
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.319
Lame λ
26.400
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.429
Element Family
3d-TM
Solute Fraction
0.571
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3190
Homogeneous Poisson ν
0.3580
Debye Temperature
164.0
K
Sound Velocity
1,483.8
m/s
Homogeneity
0.3580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-607291
Reference Citation

The crystal structure and related material properties of Cu3BiS3 were obtained from the Materials Project database (MP-ID: mp-607291, 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_Cu3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76564000
_cell_length_b   7.74395800
_cell_length_c   10.44051200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3BiS3
_chemical_formula_sum   'Cu12 Bi4 S12'
_cell_volume   547.00799124
_cell_formula_units_Z   4
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  0.86008800  0.64867700  0.59760900  1.0
  Cu  Cu1  1  0.36008800  0.85132300  0.40239100  1.0
  Cu  Cu2  1  0.13991200  0.14867700  0.90239100  1.0
  Cu  Cu3  1  0.63991200  0.35132300  0.09760900  1.0
  Cu  Cu4  1  0.92386000  0.81186800  0.89658800  1.0
  Cu  Cu5  1  0.42386000  0.68813200  0.10341200  1.0
  Cu  Cu6  1  0.07614000  0.31186800  0.60341200  1.0
  Cu  Cu7  1  0.57614000  0.18813200  0.39658800  1.0
  Cu  Cu8  1  0.02633500  0.94159500  0.53575700  1.0
  Cu  Cu9  1  0.52633500  0.55840500  0.46424300  1.0
  Cu  Cu10  1  0.97366500  0.44159500  0.96424300  1.0
  Cu  Cu11  1  0.47366500  0.05840500  0.03575700  1.0
  Bi  Bi12  1  0.37022700  0.69450000  0.75602600  1.0
  Bi  Bi13  1  0.87022700  0.80550000  0.24397400  1.0
  Bi  Bi14  1  0.62977300  0.19450000  0.74397400  1.0
  Bi  Bi15  1  0.12977300  0.30550000  0.25602600  1.0
  S  S16  1  0.10798200  0.94633200  0.74773000  1.0
  S  S17  1  0.60798200  0.55366800  0.25227000  1.0
  S  S18  1  0.89201800  0.44633200  0.75227000  1.0
  S  S19  1  0.39201800  0.05366800  0.24773000  1.0
  S  S20  1  0.58585300  0.81947500  0.56914700  1.0
  S  S21  1  0.08585300  0.68052500  0.43085300  1.0
  S  S22  1  0.41414700  0.31947500  0.93085300  1.0
  S  S23  1  0.91414700  0.18052500  0.06914700  1.0
  S  S24  1  0.59460300  0.82146300  0.93787200  1.0
  S  S25  1  0.09460300  0.67853700  0.06212800  1.0
  S  S26  1  0.40539700  0.32146300  0.56212800  1.0
  S  S27  1  0.90539700  0.17853700  0.43787200  1.0
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