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Cu(Mo3Se4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104894 · Space group: R-3 (#148)

Basic Information

Formula
Cu(Mo3Se4)2
MP-ID
mp-1104894
Elements
3
Sites
15
Density
6.8931
g/cm³
Volume
306.15
ų
Cell a
6.7499
Å
Cell b
6.7499
Å
Cell c
6.7499
Å
α Angle
93.08
°
β Angle
93.08
°
γ Angle
93.08
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
13.16 6.7293 100.0 (1,0,0)
18.11 4.8994 14.3 (1,0,-1)
19.17 4.6288 5.4 (1,1,0)
22.45 3.9608 7.0 (1,-1,1)
22.45 3.9608 3.5 (1,1,-1)
24.17 3.6818 6.7 (1,1,1)
26.49 3.3647 9.5 (2,0,0)
28.99 3.0802 29.6 (2,0,-1)
30.37 2.9434 28.9 (2,1,0)
31.63 2.8287 35.7 (2,-1,-1)
32.28 2.7736 37.8 (2,1,-1)
34.15 2.6259 11.7 (2,1,1)
36.69 2.4497 6.4 (2,0,-2)
38.91 2.3144 8.8 (2,2,0)
39.13 2.3019 72.0 (2,1,-2)
40.20 2.2431 4.7 (3,0,0)
41.72 2.1652 15.9 (3,0,-1)
41.72 2.1652 7.9 (1,0,-3)
42.27 2.1379 38.6 (2,2,1)
43.23 2.0927 23.2 (3,1,0)
44.42 2.0395 97.5 (3,1,-1)
46.34 1.9594 3.6 (3,1,1)
47.42 1.9173 18.2 (3,0,-2)
49.20 1.8518 2.1 (3,-1,-2)
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Energy Properties

Formation Energy/atom
-0.50782
eV/atom
Energy/atom
-19.29257
eV/atom
Energy above Hull
0.0921
eV/atom
Uncorrected Energy
-6.9223
eV/atom
Volume/atom
20.41
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0147
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
5.4741
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.161%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2220
smaller = more stable mixing
VEC
5.267
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.027
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
0.512
Family
Se-rich Multi-Component
Matrix Element
Se · 0.533

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104894
Reference Citation

The crystal structure and related material properties of Cu(Mo3Se4)2 were obtained from the Materials Project database (MP-ID: mp-1104894, 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(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74989068
_cell_length_b   6.74989068
_cell_length_c   6.74989023
_cell_angle_alpha   93.07823762
_cell_angle_beta   93.07823762
_cell_angle_gamma   93.07824141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(Mo3Se4)2
_chemical_formula_sum   'Cu1 Mo6 Se8'
_cell_volume   306.15097156
_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  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.77376100  0.58793700  0.45393800  1.0
  Mo  Mo2  1  0.45393800  0.77376100  0.58793700  1.0
  Mo  Mo3  1  0.58793700  0.45393800  0.77376100  1.0
  Mo  Mo4  1  0.22623900  0.41206300  0.54606200  1.0
  Mo  Mo5  1  0.54606200  0.22623900  0.41206300  1.0
  Mo  Mo6  1  0.41206300  0.54606200  0.22623900  1.0
  Se  Se7  1  0.78844700  0.78844700  0.78844700  1.0
  Se  Se8  1  0.21155300  0.21155300  0.21155300  1.0
  Se  Se9  1  0.26244700  0.62229400  0.87098400  1.0
  Se  Se10  1  0.87098400  0.26244700  0.62229400  1.0
  Se  Se11  1  0.62229400  0.87098400  0.26244700  1.0
  Se  Se12  1  0.73755300  0.37770600  0.12901600  1.0
  Se  Se13  1  0.12901600  0.73755300  0.37770600  1.0
  Se  Se14  1  0.37770600  0.12901600  0.73755300  1.0
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