ZnFe4O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048044 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

ZnFe4O9

MP-ID

mp-1048044

Elements

Sites

Density

3.9192

g/cm³

Volume

366.74

Å³

Cell a

5.1579

Cell b

8.4221

Cell c

8.4424

α Angle

89.85

β Angle

89.82

γ Angle

89.79

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
14.84	5.9701	12.6	(0,1,1)
14.88	5.9548	12.7	(0,1,-1)
17.19	5.1578	100.0	(1,0,0)
20.15	4.4076	8.9	(1,0,1)
20.16	4.4056	8.3	(1,1,0)
20.20	4.3952	8.1	(1,0,-1)
20.22	4.3915	8.6	(1,-1,0)
22.73	3.9123	44.4	(1,1,1)
22.81	3.8993	44.4	(1,1,-1)
22.81	3.8981	43.0	(1,-1,1)
22.84	3.8937	44.4	(1,-1,-1)
27.26	3.2718	24.1	(1,0,2)
27.29	3.2677	24.8	(1,2,0)
27.34	3.2616	23.2	(1,0,-2)
27.39	3.2562	24.4	(1,-2,0)
29.24	3.0541	52.2	(1,1,2)
29.35	3.0433	53.6	(1,2,-1)
29.37	3.0411	52.9	(1,-1,-2)
29.40	3.0381	51.8	(1,-2,1)
29.93	2.9850	5.5	(0,2,2)
30.01	2.9774	5.8	(0,2,-2)
33.55	2.6711	8.8	(0,1,3)
33.60	2.6670	68.4	(0,1,-3)
33.62	2.6660	68.7	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.13302

eV/atom

Energy/atom

-6.82384

eV/atom

Energy above Hull

0.3492

eV/atom

Uncorrected Energy

-5.7376

eV/atom

Volume/atom

13.10

Å³

c/a Ratio

1.6368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0008

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.087260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

12.7322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7899

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.365

Family

O-rich Multi-Component

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaachqkw aaaeasgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048044

Reference Citation

The crystal structure and related material properties of ZnFe4O9 were obtained from the Materials Project database (MP-ID: mp-1048044, 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_ZnFe4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15789554
_cell_length_b   8.42214035
_cell_length_c   8.44236390
_cell_angle_alpha   89.85287210
_cell_angle_beta   89.81734578
_cell_angle_gamma   89.79232988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe4O9
_chemical_formula_sum   'Zn2 Fe8 O18'
_cell_volume   366.73520845
_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  0.02295700  0.25028000  0.24868600  1.0
  Zn  Zn1  1  0.98019800  0.75061700  0.75028000  1.0
  Fe  Fe2  1  0.61603400  0.53323500  0.34028000  1.0
  Fe  Fe3  1  0.38254400  0.84087300  0.46811000  1.0
  Fe  Fe4  1  0.62119400  0.33952600  0.96734200  1.0
  Fe  Fe5  1  0.38446100  0.03296000  0.83950700  1.0
  Fe  Fe6  1  0.61551300  0.96748600  0.15957400  1.0
  Fe  Fe7  1  0.61589600  0.16003000  0.53138200  1.0
  Fe  Fe8  1  0.38277300  0.46652900  0.66050900  1.0
  Fe  Fe9  1  0.38157200  0.65982000  0.03214100  1.0
  O  O10  1  0.49981400  0.75083400  0.24993300  1.0
  O  O11  1  0.49784900  0.24946700  0.74920600  1.0
  O  O12  1  0.04093000  0.68042700  0.96806500  1.0
  O  O13  1  0.04284100  0.53164400  0.68408400  1.0
  O  O14  1  0.04447800  0.96884400  0.81702900  1.0
  O  O15  1  0.04242600  0.82178000  0.53305000  1.0
  O  O16  1  0.96195100  0.31416600  0.02891800  1.0
  O  O17  1  0.95564600  0.46570800  0.32405600  1.0
  O  O18  1  0.95575600  0.03217900  0.18163700  1.0
  O  O19  1  0.95611600  0.18365300  0.46718100  1.0
  O  O20  1  0.46358100  0.03994500  0.35571000  1.0
  O  O21  1  0.46519000  0.14356600  0.03791100  1.0
  O  O22  1  0.46213500  0.35712000  0.46143200  1.0
  O  O23  1  0.46920800  0.46125200  0.14448900  1.0
  O  O24  1  0.53100400  0.53744100  0.85606200  1.0
  O  O25  1  0.53666100  0.85626500  0.96080100  1.0
  O  O26  1  0.53495300  0.64351300  0.53898000  1.0
  O  O27  1  0.53632600  0.96083900  0.64364300  1.0

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