Zn2Cu9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045659 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zn2Cu9O13

MP-ID

mp-1045659

Elements

Sites

Density

6.4773

g/cm³

Volume

233.48

Å³

Cell a

5.1300

Cell b

5.1300

Cell c

16.3512

α Angle

82.05

β Angle

82.05

γ Angle

33.25

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.94	8.0900	20.7	(0,0,2)
22.65	3.9258	1.1	(1,1,-2)
26.39	3.3777	3.5	(1,1,-3)
26.55	3.3575	4.6	(1,1,4)
30.72	2.9104	18.9	(1,1,-4)
30.90	2.8938	10.7	(1,1,5)
31.84	2.8104	8.4	(1,0,0)
32.56	2.7497	1.5	(1,0,-1)
33.31	2.6898	17.3	(1,0,2)
34.21	2.6211	36.5	(1,0,-2)
35.39	2.5361	37.8	(1,0,3)
35.47	2.5310	92.8	(1,1,-5)
35.66	2.5176	100.0	(1,1,6)
36.56	2.4577	60.0	(2,2,1)
36.67	2.4508	48.7	(1,0,-3)
36.96	2.4320	7.3	(2,2,0)
37.03	2.4277	6.9	(2,2,2)
38.21	2.3555	1.5	(2,2,-1)
38.22	2.3545	21.1	(1,0,4)
38.97	2.3114	1.7	(0,0,7)
39.81	2.2642	6.1	(1,0,-4)
40.52	2.2261	17.3	(1,1,-6)
40.73	2.2154	11.1	(1,1,7)
41.49	2.1763	9.4	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.93339

eV/atom

Energy/atom

-5.25571

eV/atom

Energy above Hull

0.1184

eV/atom

Uncorrected Energy

-4.8836

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

3.1874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

5.9989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7927

smaller = more stable mixing

VEC

7.292

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachmwj aaadxcuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045659

Reference Citation

The crystal structure and related material properties of Zn2Cu9O13 were obtained from the Materials Project database (MP-ID: mp-1045659, 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_Zn2Cu9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12997359
_cell_length_b   5.12997359
_cell_length_c   16.35122558
_cell_angle_alpha   82.04840502
_cell_angle_beta   82.04840502
_cell_angle_gamma   33.25215116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Cu9O13
_chemical_formula_sum   'Zn2 Cu9 O13'
_cell_volume   233.47716307
_cell_formula_units_Z   1
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  0.78592400  0.78592400  0.22730500  1.0
  Zn  Zn1  1  0.21407600  0.21407600  0.77269500  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.35653800  0.35653800  0.04118600  1.0
  Cu  Cu4  1  0.64346200  0.64346200  0.95881400  1.0
  Cu  Cu5  1  0.25168100  0.25168100  0.41852000  1.0
  Cu  Cu6  1  0.74831900  0.74831900  0.58148000  1.0
  Cu  Cu7  1  0.06784100  0.06784100  0.12282900  1.0
  Cu  Cu8  1  0.93215900  0.93215900  0.87717100  1.0
  Cu  Cu9  1  0.00907700  0.00907700  0.33244800  1.0
  Cu  Cu10  1  0.99092300  0.99092300  0.66755200  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14459200  0.14459200  0.22690200  1.0
  O  O13  1  0.85540800  0.85540800  0.77309900  1.0
  O  O14  1  0.70145200  0.70145200  0.07035300  1.0
  O  O15  1  0.29854800  0.29854800  0.92964700  1.0
  O  O16  1  0.42036700  0.42036700  0.14582800  1.0
  O  O17  1  0.57963300  0.57963300  0.85417200  1.0
  O  O18  1  0.37429200  0.37429200  0.31592000  1.0
  O  O19  1  0.62570800  0.62570800  0.68408000  1.0
  O  O20  1  0.60902700  0.60902700  0.38784200  1.0
  O  O21  1  0.39097300  0.39097300  0.61215800  1.0
  O  O22  1  0.86912600  0.86912600  0.47034600  1.0
  O  O23  1  0.13087400  0.13087400  0.52965400  1.0

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