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CuC3N2O5

High-Entropy Materials HEA

MP-ID: mp-726261 · Space group: P-1 (#2)

Basic Information

Formula
CuC3N2O5
MP-ID
mp-726261
Elements
4
Sites
22
Density
1.8195
g/cm³
Volume
378.90
ų
Cell a
6.9507
Å
Cell b
7.1135
Å
Cell c
8.6540
Å
α Angle
105.43
°
β Angle
90.65
°
γ Angle
112.19
°
Space Group
P-1
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
10.69 8.2762 71.8 (0,0,1)
13.87 6.3852 59.2 (1,0,0)
14.06 6.2995 13.9 (0,1,0)
14.98 5.9135 100.0 (0,1,-1)
15.37 5.7651 39.3 (1,-1,0)
16.44 5.3928 65.9 (1,0,-1)
17.34 5.1146 80.0 (1,-1,1)
21.99 4.0425 2.1 (0,1,-2)
24.12 3.6900 7.5 (1,0,-2)
24.47 3.6378 25.4 (1,-1,2)
25.83 3.4497 14.9 (2,-1,0)
27.11 3.2896 5.4 (1,0,2)
27.62 3.2296 98.4 (1,1,-2)
27.95 3.1926 20.0 (2,0,0)
28.21 3.1637 18.1 (1,1,1)
28.27 3.1568 2.0 (2,-1,-1)
28.34 3.1497 12.9 (0,2,0)
28.42 3.1403 15.6 (1,-1,-2)
29.07 3.0714 22.4 (0,1,2)
30.75 2.9073 9.9 (1,-2,-1)
31.02 2.8825 26.6 (2,-2,0)
31.25 2.8626 41.5 (2,-2,1)
31.27 2.8607 1.4 (2,0,1)
31.37 2.8515 5.0 (0,1,-3)
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Energy Properties

Formation Energy/atom
-0.58485
eV/atom
Energy/atom
-7.24017
eV/atom
Energy above Hull
0.6211
eV/atom
Uncorrected Energy
-6.9279
eV/atom
Volume/atom
17.22
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
2.0003
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.455

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2407
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3150
J/mol·K
Ω Parameter
2.9623
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.677%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5033
smaller = more stable mixing
VEC
4.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.187
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8950
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-726261
Reference Citation

The crystal structure and related material properties of CuC3N2O5 were obtained from the Materials Project database (MP-ID: mp-726261, 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_CuC3N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95072100
_cell_length_b   7.11348608
_cell_length_c   8.65397866
_cell_angle_alpha   105.43300671
_cell_angle_beta   90.64948244
_cell_angle_gamma   112.19062951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuC3N2O5
_chemical_formula_sum   'Cu2 C6 N4 O10'
_cell_volume   378.89750483
_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  0.88886000  0.81893600  0.83996600  1.0
  Cu  Cu1  1  0.11114000  0.18106400  0.16003400  1.0
  C  C2  1  0.21675000  0.19116400  0.84011800  1.0
  C  C3  1  0.78325000  0.80883600  0.15988200  1.0
  C  C4  1  0.78928300  0.16961100  0.99521900  1.0
  C  C5  1  0.21071700  0.83038900  0.00478100  1.0
  C  C6  1  0.71707600  0.41701900  0.58340300  1.0
  C  C7  1  0.28292400  0.58298100  0.41659700  1.0
  N  N8  1  0.82012700  0.28671900  0.56580900  1.0
  N  N9  1  0.17987300  0.71328100  0.43419100  1.0
  N  N10  1  0.63805200  0.23794100  0.45874400  1.0
  N  N11  1  0.36194800  0.76205900  0.54125600  1.0
  O  O12  1  0.13484000  0.05394800  0.71974700  1.0
  O  O13  1  0.86516000  0.94605200  0.28025300  1.0
  O  O14  1  0.68664300  0.03810200  0.87588500  1.0
  O  O15  1  0.31335700  0.96189800  0.12411500  1.0
  O  O16  1  0.69447200  0.66582900  0.04384400  1.0
  O  O17  1  0.30552800  0.33417100  0.95615600  1.0
  O  O18  1  0.14049500  0.67826500  0.88992800  1.0
  O  O19  1  0.85950500  0.32173500  0.11007200  1.0
  O  O20  1  0.69938300  0.58239700  0.65865000  1.0
  O  O21  1  0.30061700  0.41760300  0.34135000  1.0
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