Zn(FeO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045634 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zn(FeO2)4

MP-ID

mp-1045634

Elements

Sites

Density

4.4008

g/cm³

Volume

157.26

Å³

Cell a

7.3498

Cell b

7.3498

Cell c

9.5524

α Angle

50.91

β Angle

50.91

γ Angle

23.48

Space Group

Point Group

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
12.11	7.3077	84.6	(0,0,1)
12.43	7.1238	57.7	(1,1,1)
16.10	5.5051	100.0	(1,1,0)
18.58	4.7746	34.2	(1,1,2)
24.36	3.6538	11.8	(0,0,2)
25.00	3.5619	15.2	(2,2,2)
26.24	3.3966	4.9	(2,2,1)
29.00	3.0791	48.1	(1,1,3)
29.41	3.0371	44.9	(2,2,3)
30.99	2.8860	10.9	(1,0,0)
31.34	2.8539	9.0	(1,0,1)
32.53	2.7526	75.2	(2,2,0)
35.31	2.5417	67.0	(1,0,-1)
35.54	2.5257	37.5	(2,1,1)
36.26	2.4773	23.1	(1,0,2)
36.49	2.4625	24.0	(2,1,2)
36.90	2.4359	37.0	(0,0,3)
37.28	2.4117	4.2	(1,1,-2)
37.68	2.3873	1.2	(2,2,4)
37.89	2.3746	18.3	(3,3,3)
38.16	2.3585	2.5	(3,3,2)
38.85	2.3183	2.0	(2,1,0)
40.81	2.2111	1.5	(1,1,4)
41.43	2.1795	31.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.41008

eV/atom

Energy/atom

-7.15804

eV/atom

Energy above Hull

0.1861

eV/atom

Uncorrected Energy

-6.0411

eV/atom

Volume/atom

12.10

Å³

c/a Ratio

1.2997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0085

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.114510

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

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

12.1458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.311%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8020

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachmvi aaadvgei aaadxfnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045634

Reference Citation

The crystal structure and related material properties of Zn(FeO2)4 were obtained from the Materials Project database (MP-ID: mp-1045634, 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_Zn(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34981492
_cell_length_b   7.34981492
_cell_length_c   9.55237272
_cell_angle_alpha   50.90945752
_cell_angle_beta   50.90945752
_cell_angle_gamma   23.47671559
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(FeO2)4
_chemical_formula_sum   'Zn1 Fe4 O8'
_cell_volume   157.26273299
_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  0.67025700  0.67025700  0.79744100  1.0
  Fe  Fe1  1  0.37230100  0.37230100  0.43317700  1.0
  Fe  Fe2  1  0.86479300  0.86479300  0.78885000  1.0
  Fe  Fe3  1  0.16182700  0.16182700  0.15898500  1.0
  Fe  Fe4  1  0.64862200  0.64862200  0.50708500  1.0
  O  O5  1  0.14792500  0.14792500  0.38077300  1.0
  O  O6  1  0.54914400  0.54914400  0.23849800  1.0
  O  O7  1  0.46952700  0.46952700  0.71573500  1.0
  O  O8  1  0.86796000  0.86796000  0.57641000  1.0
  O  O9  1  0.83349600  0.83349600  0.34881200  1.0
  O  O10  1  0.21396200  0.21396200  0.89660500  1.0
  O  O11  1  0.16560300  0.16560300  0.65277200  1.0
  O  O12  1  0.77934500  0.77934500  0.05040100  1.0

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