Fe5(O4F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780328 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe5(O4F)2

MP-ID

mp-780328

Elements

Sites

Density

4.5415

g/cm³

Volume

325.58

Å³

Cell a

15.0728

Cell b

4.6473

Cell c

4.6498

α Angle

88.40

β Angle

90.00

γ Angle

90.00

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
26.75	3.3326	100.0	(0,1,1)
27.52	3.2408	97.9	(0,1,-1)
35.49	2.5292	52.0	(5,0,1)
35.50	2.5288	51.7	(5,1,0)
38.75	2.3240	9.8	(0,0,2)
38.77	2.3227	9.9	(0,2,0)
40.34	2.2356	14.8	(5,1,1)
40.89	2.2073	13.7	(5,1,-1)
43.03	2.1021	2.4	(0,1,2)
43.05	2.1014	2.3	(0,2,1)
44.05	2.0556	2.5	(0,1,-2)
44.07	2.0549	2.5	(0,2,-1)
44.76	2.0248	1.3	(2,1,2)
44.77	2.0241	1.5	(2,2,1)
53.12	1.7243	29.2	(5,1,2)
53.13	1.7239	29.2	(5,2,1)
53.99	1.6983	28.4	(5,1,-2)
54.01	1.6979	28.3	(5,2,-1)
55.12	1.6663	16.1	(0,2,2)
56.82	1.6204	15.8	(0,2,-2)
61.52	1.5073	16.1	(10,0,0)
62.68	1.4822	4.4	(0,1,3)
62.71	1.4816	4.4	(0,3,1)
63.86	1.4576	4.4	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.57322

eV/atom

Energy/atom

-7.29075

eV/atom

Energy above Hull

0.1305

eV/atom

Uncorrected Energy

-6.1108

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

0.3085

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0225

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.135210

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)

aaadyvhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780328

Reference Citation

The crystal structure and related material properties of Fe5(O4F)2 were obtained from the Materials Project database (MP-ID: mp-780328, 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_Fe5(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.07274800
_cell_length_b   4.64728000
_cell_length_c   4.64977625
_cell_angle_alpha   88.39851302
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5(O4F)2
_chemical_formula_sum   'Fe10 O16 F4'
_cell_volume   325.57695706
_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  0.19531900  0.98999000  0.99565200  1.0
  Fe  Fe1  1  0.00000000  0.01377000  0.97580300  1.0
  Fe  Fe2  1  0.80468100  0.98999000  0.99565200  1.0
  Fe  Fe3  1  0.60096900  0.99916600  0.00114200  1.0
  Fe  Fe4  1  0.39903100  0.99916600  0.00114200  1.0
  Fe  Fe5  1  0.10423700  0.48994400  0.50182200  1.0
  Fe  Fe6  1  0.69871600  0.52307400  0.52572800  1.0
  Fe  Fe7  1  0.89576300  0.48994400  0.50182200  1.0
  Fe  Fe8  1  0.50000000  0.47400200  0.47543700  1.0
  Fe  Fe9  1  0.30128400  0.52307400  0.52572800  1.0
  O  O10  1  0.09620500  0.80554800  0.79793100  1.0
  O  O11  1  0.90379500  0.80554800  0.79793100  1.0
  O  O12  1  0.70051100  0.81675100  0.82215100  1.0
  O  O13  1  0.29948900  0.81675100  0.82215100  1.0
  O  O14  1  0.20446200  0.30774900  0.70256900  1.0
  O  O15  1  0.00000000  0.31283600  0.67378300  1.0
  O  O16  1  0.79553800  0.30774900  0.70256900  1.0
  O  O17  1  0.59975000  0.30636200  0.69322000  1.0
  O  O18  1  0.40025000  0.30636200  0.69322000  1.0
  O  O19  1  0.20227100  0.69478500  0.31322300  1.0
  O  O20  1  0.79772900  0.69478500  0.31322300  1.0
  O  O21  1  0.59980300  0.69117300  0.30864900  1.0
  O  O22  1  0.40019700  0.69117300  0.30864900  1.0
  O  O23  1  0.09833900  0.18983500  0.18510800  1.0
  O  O24  1  0.90166100  0.18983500  0.18510800  1.0
  O  O25  1  0.50000000  0.17608800  0.17777800  1.0
  F  F26  1  0.50000000  0.79366800  0.79477000  1.0
  F  F27  1  0.00000000  0.69564400  0.29244600  1.0
  F  F28  1  0.70034400  0.20261900  0.20779900  1.0
  F  F29  1  0.29965600  0.20261900  0.20779900  1.0

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