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ZnCuC8N5

High-Entropy Materials HEA

MP-ID: mp-730273 · Space group: F-43m (#216)

Basic Information

Formula
ZnCuC8N5
MP-ID
mp-730273
Elements
4
Sites
15
Density
1.2208
g/cm³
Volume
401.38
ų
Cell a
8.2799
Å
Cell b
8.2799
Å
Cell c
8.2799
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
13.10 6.7605 90.8 (1,1,1)
15.13 5.8548 6.0 (1,1,0)
21.46 4.1399 100.0 (2,1,1)
25.23 3.5306 13.1 (2,2,1)
26.37 3.3802 14.3 (2,2,2)
30.54 2.9274 2.7 (2,2,0)
33.35 2.6863 24.8 (3,2,2)
37.63 2.3902 26.6 (3,3,2)
40.01 2.2535 6.0 (3,3,3)
43.73 2.0700 17.7 (4,2,2)
45.85 1.9793 18.4 (4,3,2)
46.53 1.9516 2.8 (4,3,3)
49.21 1.8514 6.6 (4,3,1)
51.15 1.7857 3.1 (4,4,3)
54.28 1.6901 2.1 (4,4,4)
56.09 1.6397 10.6 (5,3,3)
59.03 1.5648 20.0 (5,4,3)
60.76 1.5245 6.0 (5,4,4)
63.57 1.4637 1.1 (4,4,0)
65.22 1.4305 4.3 (5,5,3)
67.92 1.3800 9.9 (5,3,0)
69.52 1.3521 4.3 (6,4,3)
72.15 1.3092 3.9 (6,4,2)
73.71 1.2853 4.3 (6,5,4)
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Energy Properties

Formation Energy/atom
1.59657
eV/atom
Energy/atom
-6.46331
eV/atom
Energy above Hull
1.6634
eV/atom
Uncorrected Energy
-6.3430
eV/atom
Volume/atom
26.76
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
5.7959
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.014440
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.867

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0625
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8339
J/mol·K
Ω Parameter
1.0002
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.353%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3982
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.401
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7665
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-730273
Reference Citation

The crystal structure and related material properties of ZnCuC8N5 were obtained from the Materials Project database (MP-ID: mp-730273, 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_ZnCuC8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27986261
_cell_length_b   8.27986261
_cell_length_c   8.27986261
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuC8N5
_chemical_formula_sum   'Zn1 Cu1 C8 N5'
_cell_volume   401.37876640
_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
  Zn  Zn0  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.42765200  0.42765200  0.42765200  1.0
  C  C3  1  0.42765200  0.71704300  0.42765200  1.0
  C  C4  1  0.71704300  0.42765200  0.42765200  1.0
  C  C5  1  0.42765200  0.42765200  0.71704300  1.0
  C  C6  1  0.90446900  0.90446900  0.90446900  1.0
  C  C7  1  0.90446900  0.28659300  0.90446900  1.0
  C  C8  1  0.28659300  0.90446900  0.90446900  1.0
  C  C9  1  0.90446900  0.90446900  0.28659300  1.0
  N  N10  1  0.50000000  0.50000000  0.50000000  1.0
  N  N11  1  0.84677900  0.84677900  0.84677900  1.0
  N  N12  1  0.84677900  0.45966300  0.84677900  1.0
  N  N13  1  0.45966300  0.84677900  0.84677900  1.0
  N  N14  1  0.84677900  0.84677900  0.45966300  1.0
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