Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041779 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1041779

Elements

Sites

Density

5.7518

g/cm³

Volume

296.20

Å³

Cell a

5.0461

Cell b

5.8048

Cell c

10.1124

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
17.54	5.0562	94.4	(0,0,2)
17.58	5.0461	3.8	(1,0,0)
17.62	5.0343	1.8	(0,1,1)
19.66	4.5151	16.6	(1,0,1)
23.36	3.8083	13.7	(1,1,0)
24.93	3.5717	5.2	(1,0,2)
24.98	3.5639	67.8	(1,1,1)
29.36	3.0420	24.0	(1,1,2)
30.67	2.9150	3.3	(0,1,3)
30.81	2.9024	18.6	(0,2,0)
31.93	2.8029	6.5	(1,0,3)
35.51	2.5281	51.8	(0,0,4)
35.57	2.5241	51.6	(1,1,3)
35.58	2.5230	39.9	(2,0,0)
35.67	2.5172	21.7	(0,2,2)
35.69	2.5159	71.6	(1,2,0)
36.81	2.4415	1.0	(1,2,1)
38.92	2.3139	3.8	(2,1,0)
39.93	2.2576	41.0	(2,0,2)
39.97	2.2556	8.5	(2,1,1)
40.03	2.2525	93.5	(1,2,2)
42.94	2.1063	4.1	(1,1,4)
44.87	2.0199	17.1	(2,0,3)
44.96	2.0162	27.3	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.96149

eV/atom

Energy/atom

-5.14006

eV/atom

Energy above Hull

0.1682

eV/atom

Uncorrected Energy

-4.7475

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

2.0040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043900

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

0.450

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachhde aaadyyyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041779

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041779, 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   5.04604600
_cell_length_b   5.80478000
_cell_length_c   10.11238100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn4 Cu8 O16'
_cell_volume   296.20364187
_cell_formula_units_Z   4
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  0.65502800  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.34497200  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.98114400  0.50000000  0.00000000  1.0
  Zn  Zn3  1  0.01885600  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.98492100  0.00000000  0.23291900  1.0
  Cu  Cu5  1  0.98492100  0.00000000  0.76708100  1.0
  Cu  Cu6  1  0.01507900  0.50000000  0.26708100  1.0
  Cu  Cu7  1  0.01507900  0.50000000  0.73291900  1.0
  Cu  Cu8  1  0.50000000  0.25000000  0.25000000  1.0
  Cu  Cu9  1  0.50000000  0.75000000  0.75000000  1.0
  Cu  Cu10  1  0.50000000  0.75000000  0.25000000  1.0
  Cu  Cu11  1  0.50000000  0.25000000  0.75000000  1.0
  O  O12  1  0.63687000  0.00000000  0.14642600  1.0
  O  O13  1  0.63687000  0.00000000  0.85357400  1.0
  O  O14  1  0.36313000  0.50000000  0.35357400  1.0
  O  O15  1  0.36313000  0.50000000  0.64642600  1.0
  O  O16  1  0.29953600  0.00000000  0.34717600  1.0
  O  O17  1  0.29953600  0.00000000  0.65282400  1.0
  O  O18  1  0.70046400  0.50000000  0.15282400  1.0
  O  O19  1  0.70046400  0.50000000  0.84717600  1.0
  O  O20  1  0.83534900  0.24898800  0.36657900  1.0
  O  O21  1  0.83534900  0.75101200  0.63342100  1.0
  O  O22  1  0.16465100  0.74898800  0.13342100  1.0
  O  O23  1  0.16465100  0.25101200  0.86657900  1.0
  O  O24  1  0.16465100  0.25101200  0.13342100  1.0
  O  O25  1  0.16465100  0.74898800  0.86657900  1.0
  O  O26  1  0.83534900  0.75101200  0.36657900  1.0
  O  O27  1  0.83534900  0.24898800  0.63342100  1.0

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