Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044926 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1044926

Elements

Sites

Density

5.8157

g/cm³

Volume

439.43

Å³

Cell a

5.9196

Cell b

5.9196

Cell c

17.7381

α Angle

59.96

β Angle

59.96

γ Angle

60.05

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
18.35	4.8341	23.9	(0,1,0)
18.35	4.8341	23.9	(1,0,0)
18.36	4.8318	24.0	(1,1,3)
18.39	4.8244	37.8	(0,0,3)
30.17	2.9619	58.6	(1,-1,0)
30.20	2.9598	58.6	(1,2,3)
30.20	2.9598	58.6	(2,1,3)
30.23	2.9564	55.9	(0,1,-3)
30.23	2.9564	55.9	(1,0,-3)
30.23	2.9564	55.9	(1,1,6)
35.55	2.5252	96.9	(0,2,3)
35.55	2.5252	96.9	(2,0,3)
35.57	2.5241	98.6	(1,-1,3)
35.57	2.5241	98.6	(1,-1,-3)
35.58	2.5233	96.5	(2,2,3)
35.58	2.5232	98.7	(1,2,6)
35.58	2.5232	98.7	(2,1,6)
35.59	2.5226	98.2	(1,2,0)
35.59	2.5226	98.2	(2,1,0)
35.61	2.5211	100.0	(1,0,6)
35.61	2.5210	100.0	(0,1,6)
35.63	2.5201	100.0	(1,1,-3)
37.20	2.4171	38.4	(0,2,0)
37.20	2.4171	38.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.06891

eV/atom

Energy/atom

-5.24748

eV/atom

Energy above Hull

0.0608

eV/atom

Uncorrected Energy

-4.8549

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

2.9965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0850

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016120

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

0.522

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaefmyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044926

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1044926, 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   5.91960152
_cell_length_b   5.91963000
_cell_length_c   17.73811493
_cell_angle_alpha   59.96300095
_cell_angle_beta   59.96267736
_cell_angle_gamma   60.04597452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn6 Cu12 O24'
_cell_volume   439.42608746
_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  0.12009700  0.12011000  0.04659600  1.0
  Zn  Zn1  1  0.12087300  0.12087000  0.37906900  1.0
  Zn  Zn2  1  0.49972500  0.49973400  0.33371500  1.0
  Zn  Zn3  1  0.12261200  0.12260700  0.71065300  1.0
  Zn  Zn4  1  0.50062300  0.50064100  0.99934200  1.0
  Zn  Zn5  1  0.87670400  0.87669700  0.62332500  1.0
  Cu  Cu6  1  0.49950000  0.49949400  0.16710000  1.0
  Cu  Cu7  1  0.49953300  0.99979100  0.16707200  1.0
  Cu  Cu8  1  0.50026100  0.50025000  0.50002000  1.0
  Cu  Cu9  1  0.99979600  0.49953100  0.16706700  1.0
  Cu  Cu10  1  0.50047200  0.99924600  0.49999100  1.0
  Cu  Cu11  1  0.50000500  0.50000700  0.66670300  1.0
  Cu  Cu12  1  0.87768600  0.87769000  0.28908600  1.0
  Cu  Cu13  1  0.49955100  0.49954900  0.83363200  1.0
  Cu  Cu14  1  0.99924700  0.50046400  0.49998300  1.0
  Cu  Cu15  1  0.49953000  0.99976700  0.83367900  1.0
  Cu  Cu16  1  0.99978300  0.49953400  0.83368800  1.0
  Cu  Cu17  1  0.87604600  0.87606400  0.95727700  1.0
  O  O18  1  0.25437600  0.25435300  0.09255700  1.0
  O  O19  1  0.25634200  0.25632700  0.24388100  1.0
  O  O20  1  0.25404600  0.71361700  0.09262800  1.0
  O  O21  1  0.71361600  0.25403700  0.09263000  1.0
  O  O22  1  0.25306700  0.25301500  0.42633400  1.0
  O  O23  1  0.28288800  0.74887600  0.23988700  1.0
  O  O24  1  0.25861700  0.25865300  0.57488000  1.0
  O  O25  1  0.74886200  0.28289500  0.23988600  1.0
  O  O26  1  0.74502800  0.74505800  0.08797200  1.0
  O  O27  1  0.25283300  0.71521600  0.42620700  1.0
  O  O28  1  0.71522200  0.25280000  0.42621600  1.0
  O  O29  1  0.74853600  0.74856000  0.23997500  1.0
  O  O30  1  0.26273200  0.26278000  0.75361000  1.0
  O  O31  1  0.28878900  0.73906600  0.57792900  1.0
  O  O32  1  0.73902400  0.28878000  0.57794200  1.0
  O  O33  1  0.25843700  0.25844500  0.90822400  1.0
  O  O34  1  0.74591200  0.74586600  0.42081700  1.0
  O  O35  1  0.26251200  0.71380900  0.75350600  1.0
  O  O36  1  0.71379600  0.26254900  0.75350700  1.0
  O  O37  1  0.73880500  0.73886600  0.57782200  1.0
  O  O38  1  0.27617000  0.74954200  0.90838400  1.0
  O  O39  1  0.74958800  0.27615900  0.90837900  1.0
  O  O40  1  0.73935300  0.73933200  0.76051100  1.0
  O  O41  1  0.74939900  0.74935300  0.90831300  1.0

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