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Co9Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753563 · Space group: R3m (#160)

Basic Information

Formula
Co9Cu3O16
MP-ID
mp-753563
Elements
3
Sites
28
Density
5.6808
g/cm³
Volume
285.59
ų
Cell a
5.8586
Å
Cell b
5.8586
Å
Cell c
10.1859
Å
α Angle
106.71
°
β Angle
90.00
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
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
18.47 4.8039 3.7 (0,0,2)
18.54 4.7858 14.7 (1,1,-1)
30.43 2.9376 19.2 (1,0,3)
30.43 2.9376 9.6 (0,1,2)
30.52 2.9293 31.9 (2,1,0)
35.83 2.5062 51.6 (0,1,-4)
35.91 2.5010 100.0 (1,2,-3)
35.95 2.4984 47.2 (2,2,0)
37.44 2.4020 5.0 (0,0,4)
37.59 2.3929 14.8 (2,2,-2)
43.64 2.0743 35.2 (0,2,-4)
54.02 1.6976 5.4 (0,1,-6)
54.18 1.6928 9.8 (2,3,-4)
54.24 1.6912 5.4 (3,3,-1)
57.56 1.6013 2.8 (0,0,6)
57.66 1.5986 13.9 (0,2,-6)
57.74 1.5966 10.1 (1,3,-5)
57.74 1.5966 20.3 (3,2,3)
57.80 1.5953 23.6 (0,3,-4)
63.32 1.4688 42.5 (2,0,6)
63.52 1.4647 42.5 (4,2,0)
71.91 1.3130 1.4 (1,3,-7)
71.91 1.3130 2.7 (3,2,5)
72.05 1.3108 1.2 (1,4,-5)
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Energy Properties

Formation Energy/atom
-1.18867
eV/atom
Energy/atom
-6.74816
eV/atom
Energy above Hull
0.0430
eV/atom
Uncorrected Energy
-5.8291
eV/atom
Volume/atom
10.20
ų
c/a Ratio
1.7386

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9999
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.021010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9239
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6814
J/mol·K
Ω Parameter
6.9246
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.913%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7695
smaller = more stable mixing
VEC
6.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.827
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8410
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.544
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753563
Reference Citation

The crystal structure and related material properties of Co9Cu3O16 were obtained from the Materials Project database (MP-ID: mp-753563, 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_Co9Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85860596
_cell_length_b   5.85860596
_cell_length_c   10.18586025
_cell_angle_alpha   106.71344660
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co9Cu3O16
_chemical_formula_sum   'Co9 Cu3 O16'
_cell_volume   285.59140117
_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
  Co  Co0  1  0.06175400  0.87649200  0.31443100  1.0
  Co  Co1  1  0.99919000  0.00162000  0.00243000  1.0
  Co  Co2  1  0.56206000  0.37618500  0.31443100  1.0
  Co  Co3  1  0.06175400  0.37618500  0.31443100  1.0
  Co  Co4  1  0.12603800  0.74792300  0.62188400  1.0
  Co  Co5  1  0.81300100  0.37399800  0.56099800  1.0
  Co  Co6  1  0.56388600  0.87222800  0.81098800  1.0
  Co  Co7  1  0.56388600  0.37487400  0.81098800  1.0
  Co  Co8  1  0.06124000  0.37487400  0.81098800  1.0
  Cu  Cu9  1  0.62371500  0.75256900  0.12885500  1.0
  Cu  Cu10  1  0.31257100  0.37485700  0.06228600  1.0
  Cu  Cu11  1  0.50061400  0.99877200  0.49815800  1.0
  O  O12  1  0.95885300  0.62080100  0.20045500  1.0
  O  O13  1  0.42034600  0.62080100  0.20045500  1.0
  O  O14  1  0.42034600  0.15930800  0.20045500  1.0
  O  O15  1  0.19464200  0.61071500  0.41607200  1.0
  O  O16  1  0.70578600  0.58842900  0.43385000  1.0
  O  O17  1  0.92977700  0.14044600  0.21066900  1.0
  O  O18  1  0.15457900  0.13963500  0.43385000  1.0
  O  O19  1  0.70578600  0.13963500  0.43385000  1.0
  O  O20  1  0.47145000  0.60579000  0.68303000  1.0
  O  O21  1  0.92276000  0.60579000  0.68303000  1.0
  O  O22  1  0.92276000  0.15448000  0.68303000  1.0
  O  O23  1  0.69161000  0.61678000  0.92517000  1.0
  O  O24  1  0.19938200  0.60123600  0.93201400  1.0
  O  O25  1  0.43360800  0.13278400  0.69917600  1.0
  O  O26  1  0.19938200  0.13139600  0.93201400  1.0
  O  O27  1  0.66922200  0.13139600  0.93201400  1.0
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