Co9Cu3O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-767737 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Co9Cu3O16

MP-ID

mp-767737

Elements

Sites

Density

5.8587

g/cm³

Volume

276.92

Å³

Cell a

5.8100

Cell b

5.8100

Cell c

8.2047

α Angle

90.00

β Angle

90.00

γ Angle

89.09

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.72	4.7411	26.8	(1,0,1)
30.68	2.9143	32.9	(1,1,2)
30.78	2.9046	32.2	(2,0,0)
30.93	2.8913	31.7	(1,-1,2)
36.05	2.4912	97.6	(2,1,1)
36.31	2.4744	96.8	(1,0,3)
36.49	2.4626	100.0	(2,-1,1)
37.96	2.3706	28.6	(2,0,2)
43.72	2.0704	16.3	(2,2,0)
44.15	2.0512	15.8	(0,0,4)
44.46	2.0378	15.9	(2,-2,0)
54.51	1.6833	10.8	(3,1,2)
54.79	1.6755	10.6	(2,0,4)
54.98	1.6700	10.4	(3,-1,2)
57.92	1.5923	31.9	(3,2,1)
58.39	1.5804	16.0	(3,0,3)
58.44	1.5792	30.7	(1,0,5)
58.82	1.5700	29.2	(3,-2,1)
63.88	1.4571	41.5	(2,2,4)
64.12	1.4523	41.4	(4,0,0)
64.45	1.4456	40.8	(2,-2,4)
72.22	1.3082	1.9	(3,3,2)
72.27	1.3073	2.0	(4,2,0)
72.84	1.2985	1.9	(1,1,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.21340

eV/atom

Energy/atom

-6.77289

eV/atom

Energy above Hull

0.0182

eV/atom

Uncorrected Energy

-5.8538

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.4122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021670

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.561

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabzfbv aaadrovj aaaecsrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767737

Reference Citation

The crystal structure and related material properties of Co9Cu3O16 were obtained from the Materials Project database (MP-ID: mp-767737, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co9Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80995544
_cell_length_b   5.80995544
_cell_length_c   8.20472700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.09052608
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co9Cu3O16
_chemical_formula_sum   'Co9 Cu3 O16'
_cell_volume   276.92044641
_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  0.24921500  0.49974000  0.12715000  1.0
  Co  Co1  1  0.75078500  0.50026000  0.12715000  1.0
  Co  Co2  1  0.00026000  0.25078500  0.37285000  1.0
  Co  Co3  1  0.99974000  0.74921500  0.37285000  1.0
  Co  Co4  1  0.75169100  0.00026800  0.62238600  1.0
  Co  Co5  1  0.24830900  0.99973200  0.62238600  1.0
  Co  Co6  1  0.00000000  0.50000000  0.75000000  1.0
  Co  Co7  1  0.50026800  0.25169100  0.87761400  1.0
  Co  Co8  1  0.49973200  0.74830900  0.87761400  1.0
  Cu  Cu9  1  0.00000000  0.00000000  0.00096900  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.25000000  1.0
  Cu  Cu11  1  0.50000000  0.50000000  0.49903100  1.0
  O  O12  1  0.49614800  0.71920000  0.11391100  1.0
  O  O13  1  0.50385200  0.28080000  0.11391100  1.0
  O  O14  1  0.00346300  0.27951800  0.14087300  1.0
  O  O15  1  0.99653700  0.72048200  0.14087300  1.0
  O  O16  1  0.77951800  0.50346300  0.35912700  1.0
  O  O17  1  0.22048200  0.49653700  0.35912700  1.0
  O  O18  1  0.78080000  0.00385200  0.38608900  1.0
  O  O19  1  0.21920000  0.99614800  0.38608900  1.0
  O  O20  1  0.99636900  0.23022000  0.60922400  1.0
  O  O21  1  0.00363100  0.76978000  0.60922400  1.0
  O  O22  1  0.49583500  0.22953900  0.63667700  1.0
  O  O23  1  0.50416500  0.77046100  0.63667700  1.0
  O  O24  1  0.72953900  0.99583500  0.86332300  1.0
  O  O25  1  0.27046100  0.00416500  0.86332300  1.0
  O  O26  1  0.26978100  0.50363100  0.89077600  1.0
  O  O27  1  0.73022000  0.49636900  0.89077600  1.0

Get direct link