Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044668 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1044668

Elements

Sites

Density

5.7396

g/cm³

Volume

445.25

Å³

Cell a

5.9480

Cell b

5.9475

Cell c

17.8141

α Angle

59.95

β Angle

59.95

γ Angle

59.99

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.27	4.8550	25.0	(1,0,0)
18.27	4.8550	25.0	(1,1,3)
18.28	4.8545	25.0	(0,1,0)
18.31	4.8450	32.5	(0,0,3)
30.05	2.9740	58.8	(2,1,3)
30.05	2.9737	58.8	(1,2,3)
30.05	2.9734	58.8	(1,-1,0)
30.10	2.9694	57.4	(1,0,-3)
30.10	2.9692	57.3	(0,1,-3)
30.10	2.9690	57.3	(1,1,6)
35.39	2.5362	97.9	(2,2,3)
35.40	2.5357	98.0	(2,0,3)
35.40	2.5355	98.1	(0,2,3)
35.41	2.5348	98.3	(2,1,0)
35.41	2.5346	98.3	(1,2,0)
35.42	2.5344	98.3	(2,1,6)
35.42	2.5343	98.2	(1,-1,-3)
35.42	2.5343	98.3	(1,2,6)
35.42	2.5342	98.2	(1,-1,3)
35.45	2.5319	100.0	(1,1,-3)
35.46	2.5315	99.9	(0,1,6)
35.46	2.5315	99.9	(1,0,6)
37.03	2.4275	37.1	(2,0,0)
37.03	2.4275	37.1	(2,2,6)

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Energy Properties

Formation Energy/atom

-1.07317

eV/atom

Energy/atom

-5.25174

eV/atom

Energy above Hull

0.0565

eV/atom

Uncorrected Energy

-4.8592

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

2.9950

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.7576

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037640

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

4.2038

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8070

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaadrvdx aaadzghw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044668

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1044668, 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_Zn(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94798205
_cell_length_b   5.94748765
_cell_length_c   17.81412391
_cell_angle_alpha   59.95163507
_cell_angle_beta   59.95286035
_cell_angle_gamma   59.98902078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn6 Cu12 O24'
_cell_volume   445.24887603
_cell_formula_units_Z   6
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
  Zn  Zn0  1  0.12161300  0.12170600  0.04504600  1.0
  Zn  Zn1  1  0.12393400  0.12408500  0.37599900  1.0
  Zn  Zn2  1  0.50012400  0.50000100  0.99983900  1.0
  Zn  Zn3  1  0.12334600  0.12327300  0.71000700  1.0
  Zn  Zn4  1  0.87751500  0.87734500  0.28926900  1.0
  Zn  Zn5  1  0.87479400  0.87483100  0.62519400  1.0
  Cu  Cu6  1  0.00002700  0.50004700  0.16666100  1.0
  Cu  Cu7  1  0.50005400  0.50004200  0.16660600  1.0
  Cu  Cu8  1  0.99981500  0.50010200  0.50001000  1.0
  Cu  Cu9  1  0.50008200  0.00002000  0.16664000  1.0
  Cu  Cu10  1  0.49844600  0.49838100  0.33484900  1.0
  Cu  Cu11  1  0.50005400  0.50010300  0.49998400  1.0
  Cu  Cu12  1  0.00013300  0.49949300  0.83362100  1.0
  Cu  Cu13  1  0.50007200  0.99980500  0.50002100  1.0
  Cu  Cu14  1  0.49949300  0.00015100  0.83360700  1.0
  Cu  Cu15  1  0.50082800  0.50084100  0.66587900  1.0
  Cu  Cu16  1  0.49960700  0.49962600  0.83355700  1.0
  Cu  Cu17  1  0.87673700  0.87663300  0.95658800  1.0
  O  O18  1  0.25311400  0.25359100  0.09249800  1.0
  O  O19  1  0.25912300  0.25922900  0.24103400  1.0
  O  O20  1  0.25294200  0.71576800  0.09266900  1.0
  O  O21  1  0.71578300  0.25329100  0.09259800  1.0
  O  O22  1  0.28999900  0.73796600  0.24463400  1.0
  O  O23  1  0.26100100  0.26100500  0.42029100  1.0
  O  O24  1  0.73833400  0.28993400  0.24457300  1.0
  O  O25  1  0.74471800  0.74449000  0.08846600  1.0
  O  O26  1  0.26135400  0.71725000  0.42009400  1.0
  O  O27  1  0.26020100  0.26029200  0.57282500  1.0
  O  O28  1  0.73847700  0.73799200  0.24464400  1.0
  O  O29  1  0.71717700  0.26138200  0.42010400  1.0
  O  O30  1  0.28258900  0.73908800  0.57964500  1.0
  O  O31  1  0.26184400  0.26128200  0.75437800  1.0
  O  O32  1  0.73913700  0.28263000  0.57960900  1.0
  O  O33  1  0.74067900  0.74065400  0.42624000  1.0
  O  O34  1  0.25906600  0.25870500  0.90800100  1.0
  O  O35  1  0.26141500  0.71393300  0.75422600  1.0
  O  O36  1  0.73945300  0.73941800  0.57950900  1.0
  O  O37  1  0.71380400  0.26109500  0.75429200  1.0
  O  O38  1  0.27763900  0.74953800  0.90820000  1.0
  O  O39  1  0.73795800  0.73835600  0.76163500  1.0
  O  O40  1  0.74912700  0.27753100  0.90827400  1.0
  O  O41  1  0.74839100  0.74909800  0.90818200  1.0

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