Co(CuO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756685 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co(CuO2)4

MP-ID

mp-756685

Elements

Sites

Density

4.8562

g/cm³

Volume

150.84

Å³

Cell a

5.9610

Cell b

5.9610

Cell c

5.4853

α Angle

69.47

β Angle

69.47

γ Angle

57.61

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
17.64	5.0268	100.0	(0,0,1)
18.01	4.9259	18.5	(1,0,0)
18.54	4.7866	8.5	(1,1,0)
19.84	4.4744	6.7	(1,1,1)
22.52	3.9482	10.4	(1,0,1)
27.85	3.2038	6.2	(1,0,-1)
30.51	2.9299	5.9	(1,1,-1)
30.74	2.9090	5.2	(2,1,1)
31.14	2.8724	1.8	(1,-1,0)
32.09	2.7896	4.3	(2,1,0)
32.96	2.7176	1.1	(1,1,2)
34.46	2.6028	5.5	(2,2,1)
35.72	2.5134	16.3	(0,0,2)
36.01	2.4939	1.4	(1,-1,1)
36.48	2.4630	27.1	(2,0,0)
36.64	2.4526	1.1	(1,0,2)
37.20	2.4172	22.9	(2,0,1)
37.58	2.3933	41.9	(2,2,0)
38.95	2.3125	1.2	(2,1,2)
40.31	2.2372	9.1	(2,2,2)
42.19	2.1418	1.6	(2,1,-1)
44.15	2.0511	4.7	(2,0,-1)
45.97	1.9741	54.2	(2,0,2)
46.25	1.9631	1.7	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.83515

eV/atom

Energy/atom

-5.69007

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-5.1413

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

0.9202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4271

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

7.3849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7512

smaller = more stable mixing

VEC

6.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (4)

aaadqdna aaadupov aaadxiuw aaaeplsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756685

Reference Citation

The crystal structure and related material properties of Co(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-756685, 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…

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Raw CIF Data

# generated using pymatgen
data_Co(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96099870
_cell_length_b   5.96099870
_cell_length_c   5.48533906
_cell_angle_alpha   69.46776229
_cell_angle_beta   69.46776229
_cell_angle_gamma   57.61408349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(CuO2)4
_chemical_formula_sum   'Co1 Cu4 O8'
_cell_volume   150.83581745
_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  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.00000000  1.0
  O  O5  1  0.69937600  0.69937600  0.82804100  1.0
  O  O6  1  0.70201800  0.26423700  0.76843500  1.0
  O  O7  1  0.26423700  0.70201800  0.76843500  1.0
  O  O8  1  0.19752000  0.19752000  0.83926200  1.0
  O  O9  1  0.80248000  0.80248000  0.16073800  1.0
  O  O10  1  0.73576300  0.29798200  0.23156500  1.0
  O  O11  1  0.29798200  0.73576300  0.23156500  1.0
  O  O12  1  0.30062400  0.30062400  0.17195900  1.0

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