ZnCr4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043069 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

ZnCr4(CuO4)3

MP-ID

mp-1043069

Elements

Sites

Density

5.4955

g/cm³

Volume

198.23

Å³

Cell a

6.3518

Cell b

6.3657

Cell c

6.3652

α Angle

70.49

β Angle

70.56

γ Angle

109.42

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
24.23	3.6735	2.2	(1,1,1)
24.23	3.6733	2.2	(1,-1,1)
24.23	3.6726	2.2	(1,-1,-1)
34.50	2.5996	100.0	(0,2,0)
34.51	2.5993	100.0	(0,2,2)
34.51	2.5992	100.0	(0,0,2)
34.56	2.5953	99.5	(2,0,2)
34.56	2.5952	99.5	(2,0,0)
34.56	2.5951	99.5	(2,-2,0)
38.74	2.3245	5.1	(1,2,1)
38.74	2.3244	1.3	(1,2,2)
38.74	2.3243	1.3	(1,-2,1)
38.74	2.3242	5.1	(1,-1,2)
38.75	2.3239	5.1	(1,-2,-2)
38.75	2.3239	1.3	(1,-1,-2)
38.78	2.3222	5.1	(2,1,2)
38.78	2.3222	1.2	(2,1,1)
38.78	2.3221	5.1	(2,-2,1)
38.78	2.3220	1.2	(2,-1,2)
38.79	2.3217	1.2	(2,-2,-1)
38.79	2.3217	5.1	(2,-1,-1)
42.61	2.1219	5.6	(1,-3,-1)
42.61	2.1218	5.6	(1,1,-1)
42.61	2.1217	5.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.63092

eV/atom

Energy/atom

-7.20817

eV/atom

Energy above Hull

0.0886

eV/atom

Uncorrected Energy

-6.3962

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

1.0021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0157

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

4.0630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8318

smaller = more stable mixing

VEC

5.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjbd aaaeisbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043069

Reference Citation

The crystal structure and related material properties of ZnCr4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043069, 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

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Raw CIF Data

# generated using pymatgen
data_ZnCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35183077
_cell_length_b   6.36566180
_cell_length_c   6.36522988
_cell_angle_alpha   70.48853784
_cell_angle_beta   70.56204124
_cell_angle_gamma   109.42098417
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr4(CuO4)3
_chemical_formula_sum   'Zn1 Cr4 Cu3 O12'
_cell_volume   198.22849480
_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  0.99999900  0.00000100  0.99999800  1.0
  Cr  Cr1  1  0.50001700  0.50000600  0.49999400  1.0
  Cr  Cr2  1  0.99999500  0.50000400  0.00000200  1.0
  Cr  Cr3  1  0.00000800  0.00000000  0.49999000  1.0
  Cr  Cr4  1  0.49998700  0.99999300  0.00002100  1.0
  Cu  Cu5  1  0.50000400  0.50000400  0.99999400  1.0
  Cu  Cu6  1  0.49999300  0.99999800  0.50000300  1.0
  Cu  Cu7  1  0.99999700  0.49999700  0.50000600  1.0
  O  O8  1  0.69111600  0.17005600  0.14069600  1.0
  O  O9  1  0.30888800  0.82994600  0.85930600  1.0
  O  O10  1  0.31044100  0.16944500  0.52028300  1.0
  O  O11  1  0.14099800  0.31032300  0.16944800  1.0
  O  O12  1  0.16815000  0.85923900  0.31077700  1.0
  O  O13  1  0.83067900  0.52020500  0.31033200  1.0
  O  O14  1  0.52108800  0.68923300  0.17003900  1.0
  O  O15  1  0.83184800  0.14075800  0.68921500  1.0
  O  O16  1  0.68955700  0.83055300  0.47971700  1.0
  O  O17  1  0.85900100  0.68967700  0.83055100  1.0
  O  O18  1  0.16932400  0.47979800  0.68966500  1.0
  O  O19  1  0.47891100  0.31076500  0.82996300  1.0

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