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U3Cu2S7

High-Entropy Materials HEA

MP-ID: mp-619067 · Space group: P6_3 (#173)

Basic Information

Formula
U3Cu2S7
MP-ID
mp-619067
Elements
3
Sites
24
Density
7.4723
g/cm³
Volume
473.62
ų
Cell a
9.7601
Å
Cell b
9.7600
Å
Cell c
5.7412
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3
Point Group
6
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
18.18 4.8800 1.5 (2,-1,-1,0)
18.18 4.8800 1.5 (1,-2,1,0)
18.18 4.8800 1.5 (1,1,-2,0)
18.68 4.7493 20.7 (1,-1,0,1)
18.68 4.7492 20.7 (0,1,-1,-1)
18.68 4.7492 20.7 (1,0,-1,1)
18.68 4.7492 20.7 (1,-1,0,-1)
18.68 4.7492 20.7 (1,0,-1,-1)
18.68 4.7492 20.7 (0,1,-1,1)
21.02 4.2262 18.9 (2,-2,0,0)
21.02 4.2262 18.8 (2,0,-2,0)
21.02 4.2262 18.8 (0,2,-2,0)
23.93 3.7183 10.3 (2,-1,-1,1)
23.93 3.7183 10.3 (1,-2,1,1)
23.93 3.7183 10.3 (2,-1,-1,-1)
23.93 3.7183 10.3 (1,-2,1,-1)
23.93 3.7183 10.3 (1,1,-2,-1)
23.93 3.7182 10.3 (1,1,-2,1)
26.18 3.4035 50.0 (2,-2,0,1)
26.18 3.4035 50.0 (2,-2,0,-1)
26.18 3.4035 100.0 (2,0,-2,1)
26.18 3.4035 50.0 (2,0,-2,-1)
26.18 3.4035 50.0 (0,2,-2,1)
27.93 3.1947 42.7 (2,-3,1,0)
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Energy Properties

Formation Energy/atom
-1.42080
eV/atom
Energy/atom
-7.34034
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9603
eV/atom
Volume/atom
19.73
ų
c/a Ratio
0.5882

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.0000
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.025340
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.7500
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.085%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5160
smaller = more stable mixing
VEC
7.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-619067
Reference Citation

The crystal structure and related material properties of U3Cu2S7 were obtained from the Materials Project database (MP-ID: mp-619067, 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_U3Cu2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76005032
_cell_length_b   9.76001059
_cell_length_c   5.74118375
_cell_angle_alpha   90.00054959
_cell_angle_beta   89.99963539
_cell_angle_gamma   120.00092380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3Cu2S7
_chemical_formula_sum   'U6 Cu4 S14'
_cell_volume   473.62037956
_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
  U  U0  1  0.22950684  0.84901023  0.03308331  1.0
  U  U1  1  0.15098849  0.38049099  0.03312119  1.0
  U  U2  1  0.84901292  0.61951762  0.53311373  1.0
  U  U3  1  0.61950248  0.77049872  0.03309177  1.0
  U  U4  1  0.77049473  0.15099506  0.53309342  1.0
  U  U5  1  0.38050454  0.22950919  0.53308580  1.0
  Cu  Cu6  1  0.66675265  0.33351765  0.14658396  1.0
  Cu  Cu7  1  0.33322291  0.66640497  0.64658280  1.0
  Cu  Cu8  1  0.00000597  -0.00000668  0.49527940  1.0
  Cu  Cu9  1  0.00000303  0.00004039  0.99527612  1.0
  S  S10  1  0.66666031  0.33334030  0.75318095  1.0
  S  S11  1  0.56899512  0.48423583  0.28461690  1.0
  S  S12  1  0.15126129  0.89290708  0.51170704  1.0
  S  S13  1  0.51585181  0.08486207  0.28452216  1.0
  S  S14  1  0.43101943  0.51575548  0.78462386  1.0
  S  S15  1  0.48413534  0.91510550  0.78451664  1.0
  S  S16  1  0.84872704  0.10710508  0.01170700  1.0
  S  S17  1  0.08477109  0.56896011  0.78459529  1.0
  S  S18  1  0.74166273  0.84875270  0.51170986  1.0
  S  S19  1  0.33334439  0.66667746  0.25318449  1.0
  S  S20  1  0.91522314  0.43103787  0.28459588  1.0
  S  S21  1  0.25834089  0.15125503  0.01171430  1.0
  S  S22  1  0.10709102  0.25833471  0.51171012  1.0
  S  S23  1  0.89292483  0.74169267  0.01170400  1.0
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