ZnFe2(CuO4)2

High-Entropy Materials HEA

MP-ID: mp-1041420 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

ZnFe2(CuO4)2

MP-ID

mp-1041420

Elements

Sites

Density

4.5213

g/cm³

Volume

634.92

Å³

Cell a

6.4147

Cell b

8.3031

Cell c

11.9323

α Angle

90.00

β Angle

92.51

γ Angle

90.00

Space Group

P2_1/c

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
12.99	6.8133	6.7	(0,1,1)
13.82	6.4085	1.1	(1,0,0)
14.86	5.9604	8.1	(0,0,2)
17.48	5.0732	4.7	(1,1,0)
18.32	4.8420	1.2	(0,1,2)
18.77	4.7275	1.1	(1,1,-1)
19.89	4.4631	64.6	(1,0,-2)
20.79	4.2721	12.6	(1,0,2)
21.40	4.1515	15.2	(0,2,0)
22.62	3.9312	31.1	(1,1,-2)
22.68	3.9206	2.6	(0,2,1)
24.84	3.5843	35.4	(0,1,3)
25.57	3.4843	5.4	(1,2,0)
26.16	3.4066	18.3	(0,2,2)
26.48	3.3660	35.1	(1,2,-1)
26.83	3.3231	3.9	(1,2,1)
28.04	3.1823	17.0	(1,1,-3)
29.02	3.0768	15.1	(1,1,3)
29.38	3.0398	42.2	(1,2,-2)
29.89	2.9894	22.6	(2,1,0)
29.98	2.9802	100.0	(0,0,4)
30.01	2.9773	5.1	(1,2,2)
30.53	2.9280	51.5	(2,1,-1)
31.14	2.8720	76.6	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.06524

eV/atom

Energy/atom

-6.14077

eV/atom

Energy above Hull

0.2020

eV/atom

Uncorrected Energy

-5.3709

eV/atom

Volume/atom

12.21

Å³

c/a Ratio

1.8602

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

6.7610

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7892

smaller = more stable mixing

VEC

6.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegfsa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041420

Reference Citation

The crystal structure and related material properties of ZnFe2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-1041420, 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_ZnFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41467057
_cell_length_b   8.30306000
_cell_length_c   11.93230666
_cell_angle_alpha   90.00000000
_cell_angle_beta   92.51267196
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2(CuO4)2
_chemical_formula_sum   'Zn4 Fe8 Cu8 O32'
_cell_volume   634.92026204
_cell_formula_units_Z   4
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  0.11224600  0.15735500  0.04947300  1.0
  Zn  Zn1  1  0.88775400  0.84264500  0.95052700  1.0
  Zn  Zn2  1  0.88775400  0.65735500  0.45052700  1.0
  Zn  Zn3  1  0.11224600  0.34264500  0.54947300  1.0
  Fe  Fe4  1  0.09999600  0.45780700  0.83984500  1.0
  Fe  Fe5  1  0.09999600  0.04219300  0.33984500  1.0
  Fe  Fe6  1  0.60851400  0.09344900  0.13263600  1.0
  Fe  Fe7  1  0.90000400  0.95780700  0.66015500  1.0
  Fe  Fe8  1  0.39148600  0.90655100  0.86736400  1.0
  Fe  Fe9  1  0.39148600  0.59344900  0.36736400  1.0
  Fe  Fe10  1  0.60851400  0.40655100  0.63263600  1.0
  Fe  Fe11  1  0.90000400  0.54219300  0.16015500  1.0
  Cu  Cu12  1  0.75516500  0.18925100  0.87765000  1.0
  Cu  Cu13  1  0.37517900  0.05659600  0.62931500  1.0
  Cu  Cu14  1  0.62482100  0.94340400  0.37068500  1.0
  Cu  Cu15  1  0.24483500  0.81074900  0.12235000  1.0
  Cu  Cu16  1  0.75516500  0.31074900  0.37765000  1.0
  Cu  Cu17  1  0.37517900  0.44340400  0.12931500  1.0
  Cu  Cu18  1  0.24483500  0.68925100  0.62235000  1.0
  Cu  Cu19  1  0.62482100  0.55659600  0.87068500  1.0
  O  O20  1  0.02553300  0.23823600  0.39750500  1.0
  O  O21  1  0.64802100  0.01786400  0.60091400  1.0
  O  O22  1  0.18923200  0.57864400  0.48140900  1.0
  O  O23  1  0.81076800  0.07864400  0.01859100  1.0
  O  O24  1  0.02553300  0.26176400  0.89750500  1.0
  O  O25  1  0.97446700  0.76176400  0.60249500  1.0
  O  O26  1  0.09557100  0.10759600  0.61831400  1.0
  O  O27  1  0.50592400  0.88773700  0.14162500  1.0
  O  O28  1  0.50592400  0.61226300  0.64162500  1.0
  O  O29  1  0.31406900  0.87104700  0.71191200  1.0
  O  O30  1  0.68593100  0.37104700  0.78808800  1.0
  O  O31  1  0.49407600  0.11226300  0.85837500  1.0
  O  O32  1  0.90442900  0.89240400  0.38168600  1.0
  O  O33  1  0.87027900  0.52554500  0.30609900  1.0
  O  O34  1  0.40446000  0.26330100  0.57891300  1.0
  O  O35  1  0.40446000  0.23669900  0.07891300  1.0
  O  O36  1  0.12972100  0.02554500  0.19390100  1.0
  O  O37  1  0.49407600  0.38773700  0.35837500  1.0
  O  O38  1  0.12972100  0.47445500  0.69390100  1.0
  O  O39  1  0.81076800  0.42135600  0.51859100  1.0
  O  O40  1  0.64802100  0.48213600  0.10091400  1.0
  O  O41  1  0.68593100  0.12895300  0.28808800  1.0
  O  O42  1  0.97446700  0.73823600  0.10249500  1.0
  O  O43  1  0.09557100  0.39240400  0.11831400  1.0
  O  O44  1  0.18923200  0.92135600  0.98140900  1.0
  O  O45  1  0.59554000  0.76330100  0.92108700  1.0
  O  O46  1  0.35197900  0.98213600  0.39908600  1.0
  O  O47  1  0.35197900  0.51786400  0.89908600  1.0
  O  O48  1  0.90442900  0.60759600  0.88168600  1.0
  O  O49  1  0.59554000  0.73669900  0.42108700  1.0
  O  O50  1  0.31406900  0.62895300  0.21191200  1.0
  O  O51  1  0.87027900  0.97445500  0.80609900  1.0

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