Co5CuO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761404 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Co5CuO8

MP-ID

mp-761404

Elements

Sites

Density

6.0903

g/cm³

Volume

265.13

Å³

Cell a

5.7031

Cell b

9.9706

Cell c

5.7030

α Angle

73.39

β Angle

119.99

γ Angle

90.01

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.86	4.7060	40.7	(0,2,0)
19.03	4.6626	35.1	(0,0,1)
19.04	4.6619	35.1	(1,1,0)
19.04	4.6618	35.1	(1,-1,-1)
31.14	2.8720	49.3	(0,2,-1)
31.15	2.8717	49.3	(1,-3,-1)
31.15	2.8713	49.3	(1,3,0)
31.37	2.8519	59.1	(1,1,1)
31.37	2.8515	59.0	(2,0,-1)
31.37	2.8515	59.0	(1,-1,-2)
36.66	2.4517	99.9	(1,-3,0)
36.66	2.4512	100.0	(1,3,-1)
36.66	2.4511	100.0	(0,4,1)
36.85	2.4393	97.6	(1,-1,1)
36.85	2.4390	97.6	(2,-2,-1)
36.85	2.4388	97.6	(1,1,-2)
36.86	2.4386	97.7	(1,3,1)
36.86	2.4386	97.7	(1,-3,-2)
36.86	2.4385	97.6	(2,2,-1)
36.95	2.4329	82.1	(2,0,0)
36.95	2.4326	82.1	(0,2,2)
36.96	2.4324	82.2	(2,0,-2)
38.25	2.3530	31.3	(0,4,0)
38.62	2.3313	31.9	(0,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.25650

eV/atom

Energy/atom

-6.92436

eV/atom

Energy above Hull

0.0144

eV/atom

Uncorrected Energy

-10.1537

eV/atom

Volume/atom

9.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0099

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060390

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

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

9.0377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7704

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabyqep aaadtzef aaagblnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761404

Reference Citation

The crystal structure and related material properties of Co5CuO8 were obtained from the Materials Project database (MP-ID: mp-761404, 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_Co5CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70306307
_cell_length_b   9.97063576
_cell_length_c   5.70298609
_cell_angle_alpha   73.38625429
_cell_angle_beta   119.99147556
_cell_angle_gamma   90.00867784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co5CuO8
_chemical_formula_sum   'Co10 Cu2 O16'
_cell_volume   265.13006714
_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
  Co  Co0  1  0.50164679  0.49809783  0.00189043  1.0
  Co  Co1  1  0.99957746  0.99817092  0.00058798  1.0
  Co  Co2  1  0.62512304  0.12668278  0.24942417  1.0
  Co  Co3  1  0.12374749  0.62680819  0.24815420  1.0
  Co  Co4  1  0.56137604  0.81239349  0.12422512  1.0
  Co  Co5  1  0.06364720  0.31258591  0.12578520  1.0
  Co  Co6  1  0.06135882  0.81245399  0.62421472  1.0
  Co  Co7  1  0.56363555  0.31254485  0.62577660  1.0
  Co  Co8  1  0.06365651  0.31259270  0.62574509  1.0
  Co  Co9  1  0.56133610  0.81245082  0.62422883  1.0
  Cu  Cu10  1  0.81288293  0.56248374  0.62508426  1.0
  Cu  Cu11  1  0.31205781  0.06260177  0.62495260  1.0
  O  O12  1  0.69265999  0.91895360  0.38660374  1.0
  O  O13  1  0.19479033  0.41913223  0.38804225  1.0
  O  O14  1  0.43020138  0.70585210  0.86189854  1.0
  O  O15  1  0.93236932  0.20598230  0.86337389  1.0
  O  O16  1  0.91887626  0.70032233  0.37870960  1.0
  O  O17  1  0.42092690  0.20034603  0.38053026  1.0
  O  O18  1  0.20395823  0.92469146  0.40942816  1.0
  O  O19  1  0.70621611  0.42466540  0.41077542  1.0
  O  O20  1  0.20396501  0.92461200  0.86960936  1.0
  O  O21  1  0.70631699  0.42472288  0.87111849  1.0
  O  O22  1  0.66392263  0.92474194  0.86940544  1.0
  O  O23  1  0.16623493  0.42479990  0.87096393  1.0
  O  O24  1  0.96054707  0.20043664  0.38030412  1.0
  O  O25  1  0.45913959  0.70009789  0.37925587  1.0
  O  O26  1  0.42096526  0.20041123  0.84060507  1.0
  O  O27  1  0.91886427  0.70036509  0.83930765  1.0

Get direct link