Fe5(O4F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780515 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5(O4F)2

MP-ID

mp-780515

Elements

Sites

Density

4.5130

g/cm³

Volume

327.63

Å³

Cell a

4.6663

Cell b

5.5669

Cell c

12.8976

α Angle

101.93

β Angle

90.37

γ Angle

91.73

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
26.60	3.3512	100.0	(1,-1,-1)
27.49	3.2443	95.7	(1,1,1)
35.38	2.5373	25.5	(1,-1,4)
35.38	2.5373	25.8	(0,2,-3)
35.56	2.5248	25.3	(1,1,-4)
35.57	2.5236	25.1	(0,0,5)
38.61	2.3319	9.6	(2,0,0)
38.64	2.3299	10.0	(0,2,2)
40.08	2.2499	7.2	(1,-2,3)
40.42	2.2317	6.7	(1,0,-5)
40.87	2.2083	6.7	(1,2,-3)
40.88	2.2075	6.6	(1,0,5)
42.80	2.1130	2.5	(2,-1,-1)
42.82	2.1119	2.8	(1,-2,-2)
43.98	2.0588	2.6	(2,1,1)
44.00	2.0578	2.5	(1,2,2)
52.72	1.7363	14.6	(2,-2,3)
52.73	1.7358	14.8	(1,-3,2)
53.13	1.7239	14.6	(2,0,-5)
53.15	1.7231	14.6	(1,-1,-6)
53.88	1.7017	13.8	(2,0,5)
53.88	1.7016	14.1	(1,3,-2)
54.00	1.6982	13.7	(2,2,-3)
54.03	1.6971	13.8	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.57117

eV/atom

Energy/atom

-7.28870

eV/atom

Energy above Hull

0.1325

eV/atom

Uncorrected Energy

-6.1087

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

2.7640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.134320

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

0.375

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (1)

aaadywib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780515

Reference Citation

The crystal structure and related material properties of Fe5(O4F)2 were obtained from the Materials Project database (MP-ID: mp-780515, 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   4.66634300
_cell_length_b   5.56693471
_cell_length_c   12.89759801
_cell_angle_alpha   101.93107211
_cell_angle_beta   90.37013116
_cell_angle_gamma   91.73178570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5(O4F)2
_chemical_formula_sum   'Fe10 O16 F4'
_cell_volume   327.62849266
_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  0.49511400  0.48928200  0.00045400  1.0
  Fe  Fe1  1  0.49677900  0.90246700  0.60041600  1.0
  Fe  Fe2  1  0.46337000  0.70856800  0.79817800  1.0
  Fe  Fe3  1  0.51744200  0.08422200  0.39457600  1.0
  Fe  Fe4  1  0.52605100  0.28965300  0.19878100  1.0
  Fe  Fe5  1  0.99453900  0.39665500  0.60026700  1.0
  Fe  Fe6  1  0.00079300  0.80558100  0.19563000  1.0
  Fe  Fe7  1  0.00230200  0.18968100  0.80294300  1.0
  Fe  Fe8  1  0.97846800  0.61929000  0.40469000  1.0
  Fe  Fe9  1  0.01804100  0.01131900  0.00372900  1.0
  O  O10  1  0.81620100  0.05302400  0.13164600  1.0
  O  O11  1  0.81822700  0.85532800  0.33294700  1.0
  O  O12  1  0.81244200  0.24778700  0.94036100  1.0
  O  O13  1  0.80401600  0.64575800  0.54083400  1.0
  O  O14  1  0.69508700  0.15624800  0.53797700  1.0
  O  O15  1  0.69763100  0.35396300  0.33790900  1.0
  O  O16  1  0.69935400  0.55331800  0.14045600  1.0
  O  O17  1  0.68403300  0.95835300  0.73886600  1.0
  O  O18  1  0.29564900  0.64365700  0.65716300  1.0
  O  O19  1  0.31716600  0.04264200  0.25877200  1.0
  O  O20  1  0.29966500  0.44552000  0.86164600  1.0
  O  O21  1  0.31733700  0.24928000  0.06920400  1.0
  O  O22  1  0.30470000  0.84938600  0.46133300  1.0
  O  O23  1  0.19316700  0.94361300  0.86818200  1.0
  O  O24  1  0.19016900  0.74564100  0.05797400  1.0
  O  O25  1  0.17693400  0.15426200  0.66455800  1.0
  F  F26  1  0.79139700  0.46520800  0.74365500  1.0
  F  F27  1  0.69447500  0.75266700  0.93667400  1.0
  F  F28  1  0.19636900  0.34396500  0.45701700  1.0
  F  F29  1  0.20308200  0.54366200  0.26316300  1.0

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