Zn2Fe3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042894 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Zn2Fe3O8

MP-ID

mp-1042894

Elements

Sites

Density

4.9009

g/cm³

Volume

288.91

Å³

Cell a

5.9446

Cell b

5.9446

Cell c

9.4406

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.22	5.1481	17.2	(1,0,-1,0)
18.80	4.7203	34.6	(0,0,0,2)
19.64	4.5198	6.1	(1,0,-1,1)
25.60	3.4792	84.5	(1,0,-1,2)
30.07	2.9723	15.8	(2,-1,-1,0)
30.07	2.9723	7.9	(1,1,-2,0)
33.37	2.6850	100.0	(1,0,-1,3)
34.85	2.5741	12.1	(2,-2,0,0)
34.85	2.5741	24.2	(2,0,-2,0)
35.70	2.5152	76.1	(2,-1,-1,2)
35.70	2.5152	38.0	(1,1,-2,2)
36.17	2.4834	89.4	(2,0,-2,1)
38.13	2.3602	4.9	(0,0,0,4)
39.89	2.2599	7.7	(2,-2,0,2)
39.89	2.2599	15.3	(2,0,-2,2)
42.12	2.1454	1.4	(1,0,-1,4)
45.53	1.9924	25.0	(2,0,-2,3)
46.68	1.9458	3.0	(3,-1,-2,0)
46.68	1.9458	1.5	(2,1,-3,0)
49.30	1.8483	1.8	(2,-1,-1,4)
50.75	1.7990	6.2	(3,-2,-1,2)
50.75	1.7990	12.4	(3,-1,-2,2)
51.56	1.7727	3.6	(1,-1,0,5)
51.56	1.7727	7.2	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-1.42801

eV/atom

Energy/atom

-6.62134

eV/atom

Energy above Hull

0.1192

eV/atom

Uncorrected Energy

-5.6780

eV/atom

Volume/atom

11.11

Å³

c/a Ratio

1.5881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0209

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083140

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

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

7.5584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8201

smaller = more stable mixing

VEC

6.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachivb aaaczyur aaadrpcs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042894

Reference Citation

The crystal structure and related material properties of Zn2Fe3O8 were obtained from the Materials Project database (MP-ID: mp-1042894, 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_Zn2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94454700
_cell_length_b   5.94454700
_cell_length_c   9.44058400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Fe3O8
_chemical_formula_sum   'Zn4 Fe6 O16'
_cell_volume   288.91292666
_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  0.66666700  0.33333300  0.02843100  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.52843100  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.42037100  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.92037100  1.0
  Fe  Fe4  1  0.67189700  0.83594800  0.24315100  1.0
  Fe  Fe5  1  0.83594800  0.16405200  0.74315100  1.0
  Fe  Fe6  1  0.16405200  0.32810300  0.24315100  1.0
  Fe  Fe7  1  0.83594800  0.67189700  0.74315100  1.0
  Fe  Fe8  1  0.32810300  0.16405200  0.74315100  1.0
  Fe  Fe9  1  0.16405200  0.83594800  0.24315100  1.0
  O  O10  1  0.83521800  0.16478200  0.14215600  1.0
  O  O11  1  0.67043600  0.83521800  0.64215600  1.0
  O  O12  1  0.16478200  0.32956400  0.64215600  1.0
  O  O13  1  0.83521800  0.67043600  0.14215600  1.0
  O  O14  1  0.32956400  0.16478200  0.14215600  1.0
  O  O15  1  0.16478200  0.83521800  0.64215600  1.0
  O  O16  1  0.51887500  0.48112500  0.86809900  1.0
  O  O17  1  0.03775000  0.51887500  0.36809900  1.0
  O  O18  1  0.48112500  0.96225000  0.36809900  1.0
  O  O19  1  0.51887500  0.03775000  0.86809900  1.0
  O  O20  1  0.00000000  0.00000000  0.35187500  1.0
  O  O21  1  0.00000000  0.00000000  0.85187500  1.0
  O  O22  1  0.33333300  0.66666700  0.13260600  1.0
  O  O23  1  0.96225000  0.48112500  0.86809900  1.0
  O  O24  1  0.48112500  0.51887500  0.36809900  1.0
  O  O25  1  0.66666700  0.33333300  0.63260600  1.0

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