Mn4Zn(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043063 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Mn4Zn(CuO4)3

MP-ID

mp-1043063

Elements

Sites

Density

5.5644

g/cm³

Volume

199.28

Å³

Cell a

6.3733

Cell b

6.3733

Cell c

6.3733

α Angle

109.47

β Angle

109.47

γ Angle

109.47

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 10)

2θ	d (Å)	I	hkl
34.47	2.6019	100.0	(2,0,0)
38.69	2.3272	6.0	(2,1,-1)
42.55	2.1244	3.2	(1,1,1)
46.15	1.9668	3.5	(2,1,0)
49.55	1.8398	25.1	(2,2,-2)
61.75	1.5022	48.3	(2,2,0)
72.68	1.3010	11.5	(4,0,0)
75.30	1.2621	1.3	(2,2,1)
77.88	1.2265	1.2	(3,1,1)
82.99	1.1636	15.7	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.45906

eV/atom

Energy/atom

-6.93810

eV/atom

Energy above Hull

0.1000

eV/atom

Uncorrected Energy

-6.1923

eV/atom

Volume/atom

9.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.8918

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074730

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

24.4730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8617

smaller = more stable mixing

VEC

6.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjbc aaacyrqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043063

Reference Citation

The crystal structure and related material properties of Mn4Zn(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043063, 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_Mn4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37330438
_cell_length_b   6.37330438
_cell_length_c   6.37330438
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Zn(CuO4)3
_chemical_formula_sum   'Mn4 Zn1 Cu3 O12'
_cell_volume   199.28384331
_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
  Mn  Mn0  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.30874600  0.13892500  0.83017900  1.0
  O  O9  1  0.69125400  0.86107500  0.16982100  1.0
  O  O10  1  0.69125400  0.52143400  0.83017900  1.0
  O  O11  1  0.47856600  0.16982100  0.30874600  1.0
  O  O12  1  0.16982100  0.30874600  0.47856600  1.0
  O  O13  1  0.83017900  0.30874600  0.13892500  1.0
  O  O14  1  0.86107500  0.16982100  0.69125400  1.0
  O  O15  1  0.83017900  0.69125400  0.52143400  1.0
  O  O16  1  0.30874600  0.47856600  0.16982100  1.0
  O  O17  1  0.52143400  0.83017900  0.69125400  1.0
  O  O18  1  0.16982100  0.69125400  0.86107500  1.0
  O  O19  1  0.13892500  0.83017900  0.30874600  1.0

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