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Cu(Mo3S4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675745 · Space group: P1 (#1)

Basic Information

Formula
Cu(Mo3S4)2
MP-ID
mp-675745
Elements
3
Sites
30
Density
5.4948
g/cm³
Volume
541.37
ų
Cell a
6.4726
Å
Cell b
6.4881
Å
Cell c
12.9982
Å
α Angle
94.04
°
β Angle
94.66
°
γ Angle
93.65
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
13.71 6.4588 95.4 (0,0,2)
13.72 6.4562 98.7 (0,1,0)
13.76 6.4354 100.0 (1,0,0)
14.84 5.9692 1.3 (1,0,-1)
14.87 5.9590 2.5 (0,1,-1)
15.81 5.6071 1.1 (0,1,1)
18.61 4.7689 15.7 (1,0,-2)
18.68 4.7502 13.4 (0,1,-2)
18.78 4.7258 10.6 (1,-1,0)
19.96 4.4491 2.5 (1,-1,-1)
20.06 4.4272 2.7 (1,-1,1)
20.15 4.4066 6.1 (1,1,0)
20.17 4.4019 5.0 (0,1,2)
20.30 4.3742 4.7 (1,0,2)
23.14 3.8440 8.9 (1,1,-2)
23.24 3.8279 6.4 (1,-1,-2)
23.41 3.8001 5.5 (1,-1,2)
25.71 3.4656 43.3 (1,1,2)
27.98 3.1893 1.3 (0,2,-1)
28.14 3.1708 1.3 (1,-1,3)
29.87 2.9916 1.5 (1,0,-4)
29.94 2.9846 25.5 (2,0,-2)
29.98 2.9803 26.5 (0,1,-4)
30.09 2.9697 20.1 (1,-2,0)
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Energy Properties

Formation Energy/atom
-0.70551
eV/atom
Energy/atom
-16.14224
eV/atom
Energy above Hull
0.0674
eV/atom
Uncorrected Energy
-7.4432
eV/atom
Volume/atom
18.05
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8823
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3355
J/mol·K
Ω Parameter
2.6930
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.594%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2364
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.966
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8031
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.528
Family
S-rich Multi-Component
Matrix Element
S · 0.533

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675745
Reference Citation

The crystal structure and related material properties of Cu(Mo3S4)2 were obtained from the Materials Project database (MP-ID: mp-675745, 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_Cu(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47256500
_cell_length_b   6.48808177
_cell_length_c   12.99815900
_cell_angle_alpha   94.03849022
_cell_angle_beta   94.66392467
_cell_angle_gamma   93.65097677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(Mo3S4)2
_chemical_formula_sum   'Cu2 Mo12 S16'
_cell_volume   541.36931437
_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  0.10342300  0.93492400  0.98157100  1.0
  Cu  Cu1  1  0.96127100  0.10308200  0.46774500  1.0
  Mo  Mo2  1  0.59272100  0.78795700  0.22631600  1.0
  Mo  Mo3  1  0.59710700  0.78570000  0.72875100  1.0
  Mo  Mo4  1  0.45630700  0.59494300  0.39423900  1.0
  Mo  Mo5  1  0.21780200  0.54149700  0.20260600  1.0
  Mo  Mo6  1  0.45668100  0.59654600  0.89346300  1.0
  Mo  Mo7  1  0.21364200  0.54818300  0.70277100  1.0
  Mo  Mo8  1  0.78249900  0.45735000  0.29713400  1.0
  Mo  Mo9  1  0.54637800  0.40461200  0.10673000  1.0
  Mo  Mo10  1  0.78612000  0.45349700  0.79775300  1.0
  Mo  Mo11  1  0.54279100  0.40493200  0.60734400  1.0
  Mo  Mo12  1  0.40837200  0.21114400  0.27246400  1.0
  Mo  Mo13  1  0.40334800  0.21641200  0.77237000  1.0
  S  S14  1  0.27522500  0.86150600  0.31035300  1.0
  S  S15  1  0.27124500  0.86960300  0.81151500  1.0
  S  S16  1  0.37189500  0.72600000  0.06672900  1.0
  S  S17  1  0.79222300  0.80026500  0.39474700  1.0
  S  S18  1  0.37913600  0.72646700  0.56855800  1.0
  S  S19  1  0.79998300  0.78988200  0.89783000  1.0
  S  S20  1  0.86445600  0.62290500  0.13833500  1.0
  S  S21  1  0.86288900  0.62052600  0.63850700  1.0
  S  S22  1  0.13696700  0.37226500  0.36361100  1.0
  S  S23  1  0.13680600  0.38151900  0.86211800  1.0
  S  S24  1  0.21282300  0.20010400  0.10212900  1.0
  S  S25  1  0.62407700  0.27109800  0.43469500  1.0
  S  S26  1  0.20208300  0.21340800  0.60100500  1.0
  S  S27  1  0.62187400  0.27595100  0.93211400  1.0
  S  S28  1  0.72616000  0.13664900  0.18949300  1.0
  S  S29  1  0.72279700  0.13347300  0.69035600  1.0
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