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Cu3SbS4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5702 · Space group: I-42m (#121)

Basic Information

Formula
Cu3SbS4
MP-ID
mp-5702
Elements
3
Sites
8
Density
4.7342
g/cm³
Volume
154.56
ų
Cell a
5.3654
Å
Cell b
5.3654
Å
Cell c
6.5745
Å
α Angle
114.09
°
β Angle
114.09
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.51 5.3690 2.4 (0,0,1)
18.49 4.7997 4.6 (1,0,-1)
18.49 4.7996 4.6 (1,0,0)
23.45 3.7940 1.8 (1,1,-1)
23.45 3.7939 1.8 (1,-1,0)
28.81 3.0986 50.0 (1,1,-2)
28.81 3.0984 100.0 (1,-1,1)
28.81 3.0984 50.0 (1,1,0)
30.01 2.9777 2.5 (1,0,-2)
30.01 2.9775 1.2 (1,0,1)
30.01 2.9775 1.2 (0,1,1)
33.38 2.6845 10.5 (0,0,2)
33.40 2.6827 10.5 (2,0,-1)
33.40 2.6827 10.5 (0,2,-1)
37.48 2.3999 1.5 (2,0,-2)
38.44 2.3418 1.3 (2,1,-2)
38.44 2.3418 1.3 (2,1,-1)
38.44 2.3417 1.3 (2,-1,-1)
47.94 1.8976 38.3 (2,0,-3)
47.94 1.8976 19.2 (2,0,1)
47.94 1.8976 19.2 (0,2,1)
47.96 1.8970 19.2 (2,2,-2)
47.96 1.8969 19.2 (2,-2,0)
56.88 1.6187 6.7 (1,1,-4)
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Energy Properties

Formation Energy/atom
-0.30063
eV/atom
Energy/atom
-11.59849
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.5985
eV/atom
Volume/atom
19.32
ų
c/a Ratio
1.2253

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
68.849
GPa
GVRH
25.749
GPa
Young's Modulus E
68.685
GPa
Poisson Ratio ν
0.334
Pugh Ratio K/G
2.674
Vickers Hardness Est.
1.232
GPa
Ductility
Brittle
Anisotropy
0.771
Lame λ
51.683
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
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.2367
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.198%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3245
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.937
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.530
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7710
Homogeneous Poisson ν
0.3340
Debye Temperature
290.2
K
Sound Velocity
2,616.4
m/s
Homogeneity
0.3340

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5702
Reference Citation

The crystal structure and related material properties of Cu3SbS4 were obtained from the Materials Project database (MP-ID: mp-5702, 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_Cu3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36543423
_cell_length_b   5.36543340
_cell_length_c   6.57445597
_cell_angle_alpha   114.08575390
_cell_angle_beta   114.08574476
_cell_angle_gamma   89.99786591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3SbS4
_chemical_formula_sum   'Cu3 Sb1 S4'
_cell_volume   154.56279073
_cell_formula_units_Z   1
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  0.74993843  0.25000424  0.49994209  1.0
  Cu  Cu1  1  0.25000423  0.74993845  0.49994203  1.0
  Cu  Cu2  1  0.49997700  0.49997693  -0.00004946  1.0
  Sb  Sb3  1  0.00003866  0.00003869  0.00002030  1.0
  S  S4  1  0.13024889  0.13024898  0.73691551  1.0
  S  S5  1  0.39340600  0.86975406  0.26316493  1.0
  S  S6  1  0.86975405  0.39340591  0.26316496  1.0
  S  S7  1  0.60663374  0.60663373  0.73689964  1.0
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