Zn(Cu2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046785 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zn(Cu2O3)2

MP-ID

mp-1046785

Elements

Sites

Density

6.4601

g/cm³

Volume

213.65

Å³

Cell a

5.1287

Cell b

5.1287

Cell c

14.7880

α Angle

90.00

β Angle

90.00

γ Angle

146.68

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
11.97	7.3940	10.3	(0,0,2)
25.60	3.4799	4.0	(1,-1,3)
30.25	2.9542	18.1	(1,-1,4)
31.76	2.8170	3.7	(1,0,0)
32.35	2.7673	4.3	(1,0,1)
34.06	2.6324	34.7	(1,0,2)
35.42	2.5340	100.0	(1,-1,5)
36.58	2.4567	29.7	(2,-2,0)
36.75	2.4458	43.7	(1,0,3)
37.10	2.4235	8.6	(2,-2,1)
38.62	2.3314	1.2	(2,-2,2)
40.25	2.2407	8.5	(1,0,4)
40.97	2.2030	15.5	(1,-1,6)
41.73	2.1646	30.5	(2,-1,1)
43.11	2.0982	73.3	(2,-1,2)
44.41	2.0398	2.1	(1,0,5)
45.35	2.0000	39.0	(2,-1,3)
46.81	1.9408	9.4	(1,-1,7)
49.30	1.8485	3.0	(0,0,8)
51.99	1.7591	4.6	(2,-1,5)
54.28	1.6901	12.5	(1,0,7)
56.22	1.6363	1.1	(2,-1,6)
56.30	1.6340	1.1	(3,-2,0)
56.68	1.6241	3.1	(3,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.95029

eV/atom

Energy/atom

-5.25432

eV/atom

Energy above Hull

0.1114

eV/atom

Uncorrected Energy

-4.8796

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

2.8834

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

5.6343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7946

smaller = more stable mixing

VEC

7.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.793

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (3)

aaachooe aaaczvrs aaadrtce

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046785

Reference Citation

The crystal structure and related material properties of Zn(Cu2O3)2 were obtained from the Materials Project database (MP-ID: mp-1046785, 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(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12866634
_cell_length_b   5.12866634
_cell_length_c   14.78802600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.68306449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(Cu2O3)2
_chemical_formula_sum   'Zn2 Cu8 O12'
_cell_volume   213.65096139
_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  0.34014200  0.65985800  0.75000000  1.0
  Zn  Zn1  1  0.65985800  0.34014200  0.25000000  1.0
  Cu  Cu2  1  0.13753600  0.86246400  0.04446500  1.0
  Cu  Cu3  1  0.59386000  0.40614000  0.63514900  1.0
  Cu  Cu4  1  0.86246400  0.13753600  0.95553500  1.0
  Cu  Cu5  1  0.40614000  0.59386000  0.36485100  1.0
  Cu  Cu6  1  0.13753600  0.86246400  0.45553500  1.0
  Cu  Cu7  1  0.86246400  0.13753600  0.54446500  1.0
  Cu  Cu8  1  0.40614000  0.59386000  0.13514900  1.0
  Cu  Cu9  1  0.59386000  0.40614000  0.86485100  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95189900  0.04810100  0.84126400  1.0
  O  O13  1  0.04810100  0.95189900  0.15873600  1.0
  O  O14  1  0.04810100  0.95189900  0.34126400  1.0
  O  O15  1  0.95189900  0.04810100  0.65873600  1.0
  O  O16  1  0.21461500  0.78538500  0.92279600  1.0
  O  O17  1  0.78538500  0.21461500  0.07720400  1.0
  O  O18  1  0.78538500  0.21461500  0.42279600  1.0
  O  O19  1  0.21461500  0.78538500  0.57720400  1.0
  O  O20  1  0.69773200  0.30226800  0.75000000  1.0
  O  O21  1  0.30226800  0.69773200  0.25000000  1.0

Get direct link