Fe5(O4F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780299 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5(O4F)2

MP-ID

mp-780299

Elements

Sites

Density

4.5268

g/cm³

Volume

326.63

Å³

Cell a

4.6567

Cell b

4.6567

Cell c

15.0693

α Angle

89.60

β Angle

89.60

γ Angle

88.39

Space Group

Point Group

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
26.70	3.3385	100.0	(1,1,0)
27.48	3.2463	97.3	(1,-1,0)
35.37	2.5377	25.9	(1,0,5)
35.37	2.5376	25.8	(0,1,5)
35.60	2.5220	25.5	(0,1,-5)
35.60	2.5219	25.5	(1,0,-5)
38.69	2.3274	9.9	(0,2,0)
38.69	2.3274	9.8	(2,0,0)
40.11	2.2480	7.2	(1,1,5)
40.52	2.2263	7.1	(1,1,-5)
40.86	2.2087	6.9	(1,-1,5)
40.86	2.2086	6.9	(1,-1,-5)
42.96	2.1054	2.5	(1,2,0)
42.96	2.1054	2.4	(2,1,0)
43.98	2.0588	2.5	(1,-2,0)
43.98	2.0588	2.4	(2,-1,0)
52.81	1.7335	14.7	(2,1,5)
52.81	1.7335	14.7	(1,2,5)
53.31	1.7185	14.5	(1,2,-5)
53.31	1.7185	14.5	(2,1,-5)
53.85	1.7024	14.1	(2,-1,5)
53.86	1.7023	14.1	(1,-2,-5)
54.02	1.6976	14.0	(1,-2,5)
54.02	1.6976	14.0	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-1.57376

eV/atom

Energy/atom

-7.29129

eV/atom

Energy above Hull

0.1299

eV/atom

Uncorrected Energy

-6.1113

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

3.2360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.134710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9701

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0655

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8289

smaller = more stable mixing

VEC

5.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8830

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.377

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (1)

aaadzfmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780299

Reference Citation

The crystal structure and related material properties of Fe5(O4F)2 were obtained from the Materials Project database (MP-ID: mp-780299, 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_Fe5(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65671400
_cell_length_b   4.65672823
_cell_length_c   15.06924948
_cell_angle_alpha   89.60087442
_cell_angle_beta   89.59687589
_cell_angle_gamma   88.39399931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5(O4F)2
_chemical_formula_sum   'Fe10 O16 F4'
_cell_volume   326.63351463
_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
  Fe  Fe0  1  0.99655200  0.99859200  0.00217100  1.0
  Fe  Fe1  1  0.00227400  0.00860600  0.20573100  1.0
  Fe  Fe2  1  0.01880200  0.97927200  0.40002700  1.0
  Fe  Fe3  1  0.98970100  0.99577400  0.59467400  1.0
  Fe  Fe4  1  0.98689300  0.98858800  0.79712600  1.0
  Fe  Fe5  1  0.47191300  0.47551000  0.09967300  1.0
  Fe  Fe6  1  0.48992500  0.50187300  0.50384200  1.0
  Fe  Fe7  1  0.49635100  0.50865000  0.29651400  1.0
  Fe  Fe8  1  0.51842600  0.52140200  0.70043600  1.0
  Fe  Fe9  1  0.52220000  0.52299300  0.90007700  1.0
  O  O10  1  0.81234000  0.80724100  0.30271700  1.0
  O  O11  1  0.80910100  0.80078500  0.49517900  1.0
  O  O12  1  0.81323300  0.81828600  0.69557600  1.0
  O  O13  1  0.81702500  0.81835200  0.90202800  1.0
  O  O14  1  0.30004600  0.69260100  0.00083600  1.0
  O  O15  1  0.29625400  0.68990700  0.19693100  1.0
  O  O16  1  0.31922200  0.67964600  0.40006900  1.0
  O  O17  1  0.30589800  0.69799800  0.60388500  1.0
  O  O18  1  0.31302000  0.70286900  0.79841100  1.0
  O  O19  1  0.69064000  0.30298300  0.00106900  1.0
  O  O20  1  0.68457800  0.30481200  0.19919200  1.0
  O  O21  1  0.69113000  0.31099600  0.60167400  1.0
  O  O22  1  0.70057800  0.31510100  0.79803700  1.0
  O  O23  1  0.17528400  0.18036100  0.10117900  1.0
  O  O24  1  0.19029700  0.18467200  0.49820300  1.0
  O  O25  1  0.19729700  0.18941400  0.30519900  1.0
  F  F26  1  0.79121000  0.79772300  0.10280600  1.0
  F  F27  1  0.69996400  0.29902500  0.40028000  1.0
  F  F28  1  0.20218500  0.20289000  0.89785300  1.0
  F  F29  1  0.19766300  0.20307800  0.69860400  1.0

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