Fe5(O4F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780514 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5(O4F)2

MP-ID

mp-780514

Elements

Sites

Density

4.5955

g/cm³

Volume

321.75

Å³

Cell a

4.6345

Cell b

7.5844

Cell c

9.7176

α Angle

109.55

β Angle

91.54

γ Angle

88.97

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
26.86	3.3188	100.0	(1,1,-2)
27.66	3.2254	100.0	(1,-1,2)
35.59	2.5223	26.6	(1,2,1)
35.62	2.5208	26.8	(1,-2,-1)
35.63	2.5200	26.9	(0,3,-1)
35.64	2.5188	27.3	(0,1,3)
38.88	2.3163	9.4	(2,0,0)
39.00	2.3097	9.5	(0,2,-4)
40.47	2.2288	7.6	(1,3,-1)
40.51	2.2269	7.5	(1,-1,-3)
41.04	2.1991	6.8	(1,1,3)
41.05	2.1988	7.1	(1,-3,1)
43.19	2.0947	2.5	(2,1,-2)
43.27	2.0910	2.4	(1,2,-4)
44.24	2.0473	2.5	(2,-1,2)
44.32	2.0439	2.5	(1,-2,4)
53.28	1.7192	14.0	(2,3,-1)
53.33	1.7179	14.1	(2,-1,-3)
53.35	1.7171	14.3	(1,4,-3)
53.39	1.7159	14.4	(1,0,-5)
54.20	1.6924	14.1	(2,1,3)
54.22	1.6918	14.2	(2,-3,1)
54.27	1.6903	14.3	(1,-4,3)
54.28	1.6900	14.5	(1,0,5)

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Energy Properties

Formation Energy/atom

-1.54871

eV/atom

Energy/atom

-7.26624

eV/atom

Energy above Hull

0.1550

eV/atom

Uncorrected Energy

-6.0862

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

2.0968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0896

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130820

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

0.360

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (1)

aaadzaca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780514

Reference Citation

The crystal structure and related material properties of Fe5(O4F)2 were obtained from the Materials Project database (MP-ID: mp-780514, 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   4.63453055
_cell_length_b   7.58441590
_cell_length_c   9.71754686
_cell_angle_alpha   109.55183263
_cell_angle_beta   91.54359128
_cell_angle_gamma   88.97360345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5(O4F)2
_chemical_formula_sum   'Fe10 O16 F4'
_cell_volume   321.74718389
_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  0.48755800  0.31444700  0.90305200  1.0
  Fe  Fe1  1  0.47555800  0.09301100  0.31281700  1.0
  Fe  Fe2  1  0.48017400  0.89049700  0.69287500  1.0
  Fe  Fe3  1  0.53696600  0.70992600  0.09294800  1.0
  Fe  Fe4  1  0.51309000  0.49864200  0.48957800  1.0
  Fe  Fe5  1  0.98974700  0.60378500  0.80474200  1.0
  Fe  Fe6  1  0.98136300  0.18964600  0.60812000  1.0
  Fe  Fe7  1  0.98428100  0.80065500  0.40740400  1.0
  Fe  Fe8  1  0.00492700  0.40484200  0.19334300  1.0
  Fe  Fe9  1  0.03897800  0.99551000  0.00035400  1.0
  O  O10  1  0.79766700  0.76636300  0.98535500  1.0
  O  O11  1  0.78578800  0.95835400  0.58119900  1.0
  O  O12  1  0.81954900  0.56201200  0.36899100  1.0
  O  O13  1  0.80817000  0.36042000  0.77810900  1.0
  O  O14  1  0.69163600  0.65015100  0.66840100  1.0
  O  O15  1  0.70510900  0.47395100  0.07884700  1.0
  O  O16  1  0.69326500  0.85954200  0.27672700  1.0
  O  O17  1  0.68505400  0.26156000  0.47870500  1.0
  O  O18  1  0.29742800  0.13981200  0.72379900  1.0
  O  O19  1  0.30030700  0.72700000  0.51098600  1.0
  O  O20  1  0.30875400  0.33675300  0.31958300  1.0
  O  O21  1  0.32386400  0.93419800  0.12778800  1.0
  O  O22  1  0.31555100  0.55598100  0.92791200  1.0
  O  O23  1  0.17371400  0.03567200  0.42920800  1.0
  O  O24  1  0.18695100  0.83634900  0.81951700  1.0
  O  O25  1  0.19690900  0.24033000  0.02391100  1.0
  F  F26  1  0.80766000  0.15888800  0.17829700  1.0
  F  F27  1  0.69832800  0.06013800  0.88309200  1.0
  F  F28  1  0.19356100  0.43502800  0.61979300  1.0
  F  F29  1  0.21809100  0.64653700  0.21454500  1.0

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