Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047251 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1047251

Elements

Sites

Density

5.6533

g/cm³

Volume

150.68

Å³

Cell a

5.9098

Cell b

5.9098

Cell c

5.9098

α Angle

117.66

β Angle

117.66

γ Angle

94.09

Space Group

I4_1/a

Point Group

4/m

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
18.21	4.8713	11.2	(1,0,-1)
29.20	3.0586	10.9	(1,-1,1)
30.33	2.9473	24.9	(1,1,-2)
34.63	2.5903	100.0	(2,-1,-1)
36.55	2.4583	35.0	(2,1,-2)
36.90	2.4357	18.5	(2,0,-2)
41.77	2.1627	13.0	(2,-2,0)
45.03	2.0134	5.6	(2,2,-2)
52.48	1.7437	9.6	(3,-1,-2)
54.57	1.6818	5.0	(3,1,-3)
55.34	1.6602	26.5	(3,-2,-1)
56.69	1.6238	8.6	(3,0,-3)
59.33	1.5577	12.0	(3,2,-3)
60.54	1.5293	17.6	(2,-2,2)
63.08	1.4737	31.9	(2,2,-4)
63.79	1.4591	1.1	(3,-2,-2)
68.61	1.3678	2.9	(3,-3,1)
69.21	1.3574	1.9	(4,-2,-1)
72.84	1.2985	8.6	(4,-1,-3)
73.06	1.2952	8.3	(4,-2,-2)
73.93	1.2820	1.5	(3,3,-4)
75.17	1.2640	4.5	(4,1,-4)
77.69	1.2291	3.0	(4,2,-4)
78.55	1.2178	2.2	(4,0,-4)

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Energy Properties

Formation Energy/atom

-1.07963

eV/atom

Energy/atom

-5.25820

eV/atom

Energy above Hull

0.0500

eV/atom

Uncorrected Energy

-4.8656

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.529

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachpfl aaadvdko aaaefyzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047251

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1047251, 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   5.90976800
_cell_length_b   5.90976800
_cell_length_c   5.90976800
_cell_angle_alpha   117.66471878
_cell_angle_beta   117.66471878
_cell_angle_gamma   94.09477527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn2 Cu4 O8'
_cell_volume   150.68269977
_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
  Zn  Zn0  1  0.25000000  0.75000000  0.50000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.37500000  0.12500000  0.25000000  1.0
  Cu  Cu3  1  0.87500000  0.12500000  0.75000000  1.0
  Cu  Cu4  1  0.87500000  0.62500000  0.75000000  1.0
  Cu  Cu5  1  0.87500000  0.12500000  0.25000000  1.0
  O  O6  1  0.61848600  0.40779700  0.31552000  1.0
  O  O7  1  0.59220300  0.90772400  0.21069000  1.0
  O  O8  1  0.69703400  0.38151400  0.78931000  1.0
  O  O9  1  0.65772400  0.94703400  0.81552000  1.0
  O  O10  1  0.05296600  0.86848600  0.71069000  1.0
  O  O11  1  0.15779700  0.34227600  0.28931000  1.0
  O  O12  1  0.09227600  0.30296600  0.68448000  1.0
  O  O13  1  0.13151400  0.84220300  0.18448000  1.0

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