Zn9Fe21O40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776633 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zn9Fe21O40

MP-ID

mp-776633

Elements

Sites

Density

5.0859

g/cm³

Volume

784.05

Å³

Cell a

6.0384

Cell b

6.0591

Cell c

24.9770

α Angle

90.09

β Angle

96.73

γ Angle

120.00

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.92	4.9488	28.9	(0,0,5)
17.93	4.9467	33.4	(0,1,-2)
17.96	4.9377	31.0	(1,0,1)
17.97	4.9354	26.7	(1,-1,-2)
20.72	4.2860	2.0	(0,1,3)
20.73	4.2858	1.6	(1,-1,3)
29.46	3.0316	45.9	(1,0,6)
29.48	3.0296	42.3	(1,-2,0)
29.48	3.0295	53.3	(0,1,-7)
29.54	3.0244	53.2	(1,1,-1)
29.54	3.0244	35.7	(1,-1,-7)
29.59	3.0192	35.7	(2,-1,-1)
34.68	2.5864	76.9	(1,-1,8)
34.70	2.5854	87.2	(1,-2,5)
34.70	2.5848	96.3	(0,1,8)
34.72	2.5839	85.7	(0,2,1)
34.73	2.5833	78.3	(1,1,4)
34.74	2.5823	93.0	(1,-2,-5)
34.75	2.5816	97.4	(2,-1,4)
34.76	2.5806	92.5	(2,-2,1)
34.79	2.5784	88.1	(1,0,-9)
34.80	2.5781	76.4	(1,1,-6)
34.86	2.5736	88.9	(2,0,-3)
34.87	2.5733	100.0	(2,-1,-6)

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Energy Properties

Formation Energy/atom

-1.63460

eV/atom

Energy/atom

-7.16498

eV/atom

Energy above Hull

0.1002

eV/atom

Uncorrected Energy

-6.0956

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

4.1364

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

103.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8543

J/mol·K

Ω Parameter

8.4465

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8252

smaller = more stable mixing

VEC

6.229

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8599

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.443

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaedtud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776633

Reference Citation

The crystal structure and related material properties of Zn9Fe21O40 were obtained from the Materials Project database (MP-ID: mp-776633, 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_Zn9Fe21O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03843473
_cell_length_b   6.05913253
_cell_length_c   24.97704123
_cell_angle_alpha   90.09350023
_cell_angle_beta   96.72789761
_cell_angle_gamma   119.99884379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn9Fe21O40
_chemical_formula_sum   'Zn9 Fe21 O40'
_cell_volume   784.05005007
_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  0.25022800  0.87564000  0.12525100  1.0
  Zn  Zn1  1  0.74995500  0.87519200  0.12512600  1.0
  Zn  Zn2  1  0.04977200  0.27436000  0.32474900  1.0
  Zn  Zn3  1  0.55004500  0.27480800  0.32487400  1.0
  Zn  Zn4  1  0.85030100  0.67538600  0.52630600  1.0
  Zn  Zn5  1  0.74998600  0.87637600  0.62483300  1.0
  Zn  Zn6  1  0.65000000  0.07500000  0.72500000  1.0
  Zn  Zn7  1  0.44969900  0.47461400  0.92369400  1.0
  Zn  Zn8  1  0.55001400  0.27362400  0.82516700  1.0
  Fe  Fe9  1  0.35067400  0.67579600  0.02568700  1.0
  Fe  Fe10  1  0.00029900  0.00562200  0.00141900  1.0
  Fe  Fe11  1  0.24954800  0.37448500  0.12535000  1.0
  Fe  Fe12  1  0.05045200  0.77551500  0.32465000  1.0
  Fe  Fe13  1  0.69654000  0.34265300  0.04891500  1.0
  Fe  Fe14  1  0.49439300  0.74031800  0.24828300  1.0
  Fe  Fe15  1  0.15000000  0.07500000  0.22500000  1.0
  Fe  Fe16  1  0.60346000  0.80734700  0.40108500  1.0
  Fe  Fe17  1  0.80560700  0.40968200  0.20171700  1.0
  Fe  Fe18  1  0.35043800  0.67643600  0.52593000  1.0
  Fe  Fe19  1  0.10559700  0.54606300  0.65146500  1.0
  Fe  Fe20  1  0.29970100  0.14437800  0.44858100  1.0
  Fe  Fe21  1  0.94932600  0.47420400  0.42431300  1.0
  Fe  Fe22  1  0.19440300  0.60393700  0.79853500  1.0
  Fe  Fe23  1  0.39483300  0.20442800  0.59950400  1.0
  Fe  Fe24  1  0.84933900  0.17592900  0.52570600  1.0
  Fe  Fe25  1  0.15000000  0.07500000  0.72500000  1.0
  Fe  Fe26  1  0.45066100  0.97407100  0.92429400  1.0
  Fe  Fe27  1  0.65000000  0.57500000  0.72500000  1.0
  Fe  Fe28  1  0.90516700  0.94557200  0.85049600  1.0
  Fe  Fe29  1  0.94956200  0.47356400  0.92407000  1.0
  O  O30  1  0.06633700  0.52504300  0.07543300  1.0
  O  O31  1  0.53255000  0.52489900  0.07463300  1.0
  O  O32  1  0.33424900  0.92636600  0.27456500  1.0
  O  O33  1  0.44069900  0.71093300  0.17069900  1.0
  O  O34  1  0.05804600  0.03832900  0.07853500  1.0
  O  O35  1  0.96023100  0.74525700  0.17582800  1.0
  O  O36  1  0.23366300  0.62495700  0.37456700  1.0
  O  O37  1  0.43373100  0.22499200  0.17515800  1.0
  O  O38  1  0.86626900  0.92500800  0.27484200  1.0
  O  O39  1  0.14557200  0.80277000  0.47490100  1.0
  O  O40  1  0.53856400  0.00552600  0.07395300  1.0
  O  O41  1  0.33976900  0.40474300  0.27417200  1.0
  O  O42  1  0.14221800  0.33660600  0.47496100  1.0
  O  O43  1  0.05166300  0.51968300  0.57218300  1.0
  O  O44  1  0.24195400  0.11167100  0.37146500  1.0
  O  O45  1  0.76745000  0.62510100  0.37536700  1.0
  O  O46  1  0.64838200  0.83190400  0.47914000  1.0
  O  O47  1  0.96575100  0.22363400  0.17543500  1.0
  O  O48  1  0.85930100  0.43906700  0.27930100  1.0
  O  O49  1  0.34795300  0.93989400  0.77276100  1.0
  O  O50  1  0.76143600  0.14447400  0.37604700  1.0
  O  O51  1  0.54648300  0.53761600  0.57239500  1.0
  O  O52  1  0.03445800  0.02576800  0.57216400  1.0
  O  O53  1  0.66994000  0.32917100  0.47414100  1.0
  O  O54  1  0.46788400  0.72563800  0.67729600  1.0
  O  O55  1  0.94752700  0.73247800  0.67845400  1.0
  O  O56  1  0.85295400  0.91739200  0.77128500  1.0
  O  O57  1  0.24833700  0.63031700  0.87781700  1.0
  O  O58  1  0.15778200  0.81339400  0.97503900  1.0
  O  O59  1  0.54957000  0.02054200  0.57176200  1.0
  O  O60  1  0.35247300  0.41752200  0.77154600  1.0
  O  O61  1  0.44704600  0.23260800  0.67871500  1.0
  O  O62  1  0.15442700  0.34723000  0.97509900  1.0
  O  O63  1  0.83211600  0.42436200  0.77270400  1.0
  O  O64  1  0.63006000  0.82082900  0.97585900  1.0
  O  O65  1  0.95204700  0.21010600  0.67723900  1.0
  O  O66  1  0.75351700  0.61238400  0.87760500  1.0
  O  O67  1  0.26554200  0.12423200  0.87783600  1.0
  O  O68  1  0.75043000  0.12945800  0.87823800  1.0
  O  O69  1  0.65161800  0.31809600  0.97086000  1.0

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