Zn(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041554 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1041554

Elements

Sites

Density

5.7264

g/cm³

Volume

148.76

Å³

Cell a

5.9254

Cell b

5.9254

Cell c

5.9254

α Angle

119.54

β Angle

118.93

γ Angle

91.33

Space Group

Imma

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
18.22	4.8699	8.8	(1,0,0)
18.33	4.8411	18.7	(0,1,0)
29.68	3.0104	14.6	(1,-1,1)
29.95	2.9832	12.8	(1,-1,-1)
30.17	2.9619	51.6	(1,1,0)
35.10	2.5564	94.2	(1,0,1)
35.28	2.5439	100.0	(0,1,1)
35.78	2.5095	46.8	(2,1,-1)
35.84	2.5055	48.5	(1,2,-1)
36.92	2.4350	22.5	(2,0,0)
37.14	2.4205	14.4	(0,2,0)
42.67	2.1190	36.0	(0,0,2)
43.72	2.0706	16.7	(2,2,-2)
47.34	1.9204	3.2	(1,2,0)
52.97	1.7285	9.2	(2,0,1)
53.32	1.7182	10.0	(0,2,1)
53.73	1.7060	3.7	(3,1,-1)
53.90	1.7010	5.0	(1,3,-1)
56.36	1.6325	29.2	(1,0,2)
56.57	1.6270	27.6	(0,1,2)
56.71	1.6233	9.5	(3,0,0)
57.08	1.6137	9.3	(0,3,0)
57.72	1.5971	13.4	(3,2,-2)
57.76	1.5961	11.1	(2,3,-2)

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Energy Properties

Formation Energy/atom

-1.01635

eV/atom

Energy/atom

-5.19492

eV/atom

Energy above Hull

0.1133

eV/atom

Uncorrected Energy

-4.8024

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9831

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006610

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

0.487

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachgva aaaduail aaaechdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041554

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041554, 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   5.92544011
_cell_length_b   5.92544011
_cell_length_c   5.92544011
_cell_angle_alpha   119.54243118
_cell_angle_beta   118.93348923
_cell_angle_gamma   91.32582885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn2 Cu4 O8'
_cell_volume   148.75782697
_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  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.61530000  0.86530000  0.75000000  1.0
  Cu  Cu3  1  0.38470000  0.13470000  0.25000000  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.78303000  0.26747900  0.51555100  1.0
  O  O7  1  0.25569800  0.73594500  0.98024700  1.0
  O  O8  1  0.25192900  0.26747900  0.98444900  1.0
  O  O9  1  0.25569800  0.27545200  0.51975300  1.0
  O  O10  1  0.74430200  0.72454800  0.48024700  1.0
  O  O11  1  0.74430200  0.26405500  0.01975300  1.0
  O  O12  1  0.74807100  0.73252100  0.01555100  1.0
  O  O13  1  0.21697000  0.73252100  0.48444900  1.0

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