ZnFe2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043265 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ZnFe2O5

MP-ID

mp-1043265

Elements

Sites

Density

3.9206

g/cm³

Volume

217.78

Å³

Cell a

5.5755

Cell b

5.5755

Cell c

11.0382

α Angle

90.00

β Angle

90.00

γ Angle

140.60

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.06	5.5191	12.9	(0,0,2)
16.89	5.2492	88.6	(1,-1,0)
18.72	4.7405	11.9	(1,-1,1)
23.39	3.8036	28.4	(1,-1,2)
25.17	3.5387	95.4	(1,0,0)
26.45	3.3698	10.1	(1,0,1)
29.65	3.0130	100.0	(1,-1,3)
30.00	2.9790	16.7	(1,0,2)
32.44	2.7596	4.4	(0,0,4)
34.16	2.6246	2.0	(2,-2,0)
35.04	2.5612	19.0	(2,-1,0)
35.15	2.5534	9.8	(2,-2,1)
35.19	2.5505	63.4	(1,0,3)
36.00	2.4949	37.6	(2,-1,1)
36.80	2.4426	10.7	(1,-1,4)
37.96	2.3702	18.3	(2,-2,2)
38.76	2.3233	1.2	(2,-1,2)
42.30	2.1367	8.4	(2,-2,3)
43.03	2.1021	5.9	(2,-1,3)
44.52	2.0350	12.0	(1,-1,5)
47.83	1.9018	17.3	(2,-2,4)
48.44	1.8793	37.3	(1,1,0)
48.49	1.8773	2.6	(2,-1,4)
48.61	1.8730	6.8	(1,0,5)

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Energy Properties

Formation Energy/atom

-1.26214

eV/atom

Energy/atom

-6.62959

eV/atom

Energy above Hull

0.2648

eV/atom

Uncorrected Energy

-5.6362

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

1.9798

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0018

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.073480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

8.5863

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8102

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.370

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (3)

aaachjim aaaduyds aaaeaeqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043265

Reference Citation

The crystal structure and related material properties of ZnFe2O5 were obtained from the Materials Project database (MP-ID: mp-1043265, 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_ZnFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57547502
_cell_length_b   5.57547502
_cell_length_c   11.03824200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.60332246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2O5
_chemical_formula_sum   'Zn2 Fe4 O10'
_cell_volume   217.78219771
_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  0.10618600  0.89381400  0.75000000  1.0
  Zn  Zn1  1  0.89381400  0.10618600  0.25000000  1.0
  Fe  Fe2  1  0.79716800  0.20283200  0.59986500  1.0
  Fe  Fe3  1  0.20283200  0.79716800  0.40013500  1.0
  Fe  Fe4  1  0.20283200  0.79716800  0.09986500  1.0
  Fe  Fe5  1  0.79716800  0.20283200  0.90013500  1.0
  O  O6  1  0.30661400  0.69338600  0.25000000  1.0
  O  O7  1  0.69338600  0.30661400  0.75000000  1.0
  O  O8  1  0.75175300  0.24824700  0.07602200  1.0
  O  O9  1  0.24824700  0.75175300  0.92397800  1.0
  O  O10  1  0.24824700  0.75175300  0.57602200  1.0
  O  O11  1  0.75175300  0.24824700  0.42397800  1.0
  O  O12  1  0.96309400  0.03690600  0.63750100  1.0
  O  O13  1  0.03690600  0.96309400  0.36249900  1.0
  O  O14  1  0.96309400  0.03690600  0.86249900  1.0
  O  O15  1  0.03690600  0.96309400  0.13750100  1.0

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