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CuC2(SN2)2

High-Entropy Materials HEA

MP-ID: mp-734141 · Space group: Pna2_1 (#33)

Basic Information

Formula
CuC2(SN2)2
MP-ID
mp-734141
Elements
4
Sites
36
Density
1.8773
g/cm³
Volume
734.96
ų
Cell a
6.1744
Å
Cell b
8.6010
Å
Cell c
13.8394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
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
12.79 6.9197 44.6 (0,0,2)
16.44 5.3915 79.4 (0,1,2)
17.68 5.0158 8.5 (1,1,0)
19.27 4.6070 58.6 (1,0,2)
20.65 4.3005 62.4 (0,2,0)
21.89 4.0611 58.1 (1,1,2)
24.37 3.6526 7.5 (0,2,2)
27.79 3.2099 62.4 (0,1,4)
28.39 3.1437 14.5 (1,2,2)
28.92 3.0872 100.0 (2,0,0)
29.60 3.0183 4.5 (1,0,4)
31.41 2.8480 10.6 (1,1,4)
31.74 2.8193 9.3 (2,0,2)
33.23 2.6957 1.1 (0,2,4)
33.45 2.6791 26.1 (2,1,2)
33.84 2.6487 8.5 (0,3,2)
35.80 2.5079 29.5 (2,2,0)
36.93 2.4342 11.6 (1,3,2)
38.17 2.3578 4.1 (2,2,2)
39.05 2.3066 3.4 (0,0,6)
40.49 2.2279 1.1 (0,1,6)
40.54 2.2251 42.6 (2,1,4)
40.88 2.2076 19.9 (0,3,4)
41.81 2.1607 2.2 (1,0,6)
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Energy Properties

Formation Energy/atom
1.12934
eV/atom
Energy/atom
-8.12892
eV/atom
Energy above Hull
1.1911
eV/atom
Uncorrected Energy
-5.8147
eV/atom
Volume/atom
20.42
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
15.7201
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.021390
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
3.1716
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.735%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3615
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.720
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-734141
Reference Citation

The crystal structure and related material properties of CuC2(SN2)2 were obtained from the Materials Project database (MP-ID: mp-734141, 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_CuC2(SN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17438900
_cell_length_b   8.60103600
_cell_length_c   13.83939600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuC2(SN2)2
_chemical_formula_sum   'Cu4 C8 S8 N16'
_cell_volume   734.95693010
_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  0.25123000  0.11096800  0.67787900  1.0
  Cu  Cu1  1  0.74877000  0.61096800  0.32212100  1.0
  Cu  Cu2  1  0.75123000  0.61096800  0.82212100  1.0
  Cu  Cu3  1  0.24877000  0.11096800  0.17787900  1.0
  C  C4  1  0.24250300  0.42315300  0.77649700  1.0
  C  C5  1  0.75749700  0.92315300  0.22350300  1.0
  C  C6  1  0.74250300  0.92315300  0.72350300  1.0
  C  C7  1  0.25749700  0.42315300  0.27649700  1.0
  C  C8  1  0.74813800  0.28968300  0.90909800  1.0
  C  C9  1  0.25186200  0.78968300  0.09090200  1.0
  C  C10  1  0.24813800  0.78968300  0.59090200  1.0
  C  C11  1  0.75186200  0.28968300  0.40909800  1.0
  S  S12  1  0.73929400  0.09115300  0.67103400  1.0
  S  S13  1  0.26070600  0.59115300  0.32896600  1.0
  S  S14  1  0.23929400  0.59115300  0.82896600  1.0
  S  S15  1  0.76070600  0.09115300  0.17103400  1.0
  S  S16  1  0.74684800  0.11471700  0.95009400  1.0
  S  S17  1  0.25315200  0.61471700  0.04990600  1.0
  S  S18  1  0.24684800  0.61471700  0.54990600  1.0
  S  S19  1  0.75315200  0.11471700  0.45009400  1.0
  N  N20  1  0.24665700  0.30385600  0.73427300  1.0
  N  N21  1  0.75334300  0.80385600  0.26572700  1.0
  N  N22  1  0.74665700  0.80385600  0.76572700  1.0
  N  N23  1  0.25334300  0.30385600  0.23427300  1.0
  N  N24  1  0.75249300  0.41623700  0.87541600  1.0
  N  N25  1  0.24750700  0.91623700  0.12458400  1.0
  N  N26  1  0.25249300  0.91623700  0.62458400  1.0
  N  N27  1  0.74750700  0.41623700  0.37541600  1.0
  N  N28  1  0.25242800  0.19812100  0.55144700  1.0
  N  N29  1  0.74757200  0.69812100  0.44855300  1.0
  N  N30  1  0.75242800  0.69812100  0.94855300  1.0
  N  N31  1  0.24757200  0.19812100  0.05144700  1.0
  N  N32  1  0.24082900  0.02281100  0.80393300  1.0
  N  N33  1  0.75917100  0.52281100  0.19606700  1.0
  N  N34  1  0.74082900  0.52281100  0.69606700  1.0
  N  N35  1  0.25917100  0.02281100  0.30393300  1.0
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