Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047362 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1047362

Elements

Sites

Density

6.3626

g/cm³

Volume

133.89

Å³

Cell a

5.0538

Cell b

5.0538

Cell c

9.4253

α Angle

90.00

β Angle

90.00

γ Angle

146.21

Space Group

Cmcm

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
18.83	4.7127	3.4	(0,0,2)
20.64	4.3025	1.2	(1,-1,1)
26.41	3.3750	3.4	(1,-1,2)
31.84	2.8107	6.8	(1,0,0)
33.26	2.6935	31.3	(1,0,1)
34.03	2.6346	100.0	(1,-1,3)
37.19	2.4178	26.5	(2,-2,0)
37.25	2.4140	32.0	(1,0,2)
38.19	2.3563	2.5	(0,0,4)
41.59	2.1713	15.1	(2,-1,0)
42.69	2.1182	8.2	(1,-1,4)
42.74	2.1159	49.4	(2,-1,1)
43.19	2.0948	1.5	(1,0,3)
46.02	1.9721	42.3	(2,-1,2)
50.55	1.8057	10.9	(1,0,4)
51.14	1.7862	1.6	(2,-1,3)
52.07	1.7563	2.3	(1,-1,5)
54.37	1.6875	1.2	(2,-2,4)
57.74	1.5968	4.6	(2,-1,4)
57.92	1.5923	5.3	(3,-2,1)
58.78	1.5709	11.6	(0,0,6)
59.00	1.5656	22.1	(1,0,5)
60.59	1.5282	17.4	(3,-2,2)
60.73	1.5252	2.7	(3,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.01056

eV/atom

Energy/atom

-5.18913

eV/atom

Energy above Hull

0.1191

eV/atom

Uncorrected Energy

-4.7966

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

1.8650

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.483

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (4)

aaachpjy aaadbrpp aaadvfdj aaaepmcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047362

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1047362, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05380544
_cell_length_b   5.05380544
_cell_length_c   9.42533800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.20946301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn2 Cu4 O8'
_cell_volume   133.88515976
_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  0.60921600  0.39078400  0.75000000  1.0
  Zn  Zn1  1  0.39078400  0.60921600  0.25000000  1.0
  Cu  Cu2  1  0.13156500  0.86843500  0.06963000  1.0
  Cu  Cu3  1  0.86843500  0.13156500  0.93037000  1.0
  Cu  Cu4  1  0.13156500  0.86843500  0.43037000  1.0
  Cu  Cu5  1  0.86843500  0.13156500  0.56963000  1.0
  O  O6  1  0.77803300  0.22196700  0.38757900  1.0
  O  O7  1  0.22196700  0.77803300  0.61242100  1.0
  O  O8  1  0.22196700  0.77803300  0.88757900  1.0
  O  O9  1  0.77803300  0.22196700  0.11242100  1.0
  O  O10  1  0.04068600  0.95931400  0.25000000  1.0
  O  O11  1  0.95931400  0.04068600  0.75000000  1.0
  O  O12  1  0.50000000  0.50000000  0.00000000  1.0
  O  O13  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link