FeOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777319 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-777319

Elements

Sites

Density

4.3908

g/cm³

Volume

618.40

Å³

Cell a

3.0980

Cell b

14.1227

Cell c

14.1343

α Angle

89.97

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
18.84	4.7115	3.4	(0,0,3)
26.76	3.3309	100.0	(0,3,3)
26.78	3.3293	98.2	(0,3,-3)
34.65	2.5885	54.4	(1,0,3)
34.66	2.5879	56.1	(1,3,0)
38.20	2.3557	6.8	(0,0,6)
38.24	2.3538	8.2	(0,6,0)
39.73	2.2685	18.8	(1,3,3)
39.74	2.2680	18.4	(1,3,-3)
42.92	2.1071	4.3	(0,3,6)
42.94	2.1063	6.1	(0,3,-6)
42.94	2.1060	3.1	(0,6,3)
42.96	2.1052	4.8	(0,6,-3)
48.55	1.8752	3.2	(1,0,6)
52.52	1.7423	28.1	(1,3,6)
52.54	1.7418	26.9	(1,3,-6)
52.54	1.7417	29.9	(1,6,3)
52.56	1.7412	28.7	(1,6,-3)
55.15	1.6655	15.4	(0,6,6)
55.18	1.6647	15.4	(0,6,-6)
58.80	1.5705	1.8	(0,0,9)
59.69	1.5490	19.7	(2,0,0)
62.32	1.4900	3.0	(0,3,9)
62.34	1.4896	3.0	(0,3,-9)

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Energy Properties

Formation Energy/atom

-2.01196

eV/atom

Energy/atom

-7.12281

eV/atom

Energy above Hull

0.1134

eV/atom

Uncorrected Energy

-5.9878

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

4.5624

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

89.8925

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.145360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.862%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9132

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (1)

aaaedhlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777319

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-777319, 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_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09798200
_cell_length_b   14.12264700
_cell_length_c   14.13434364
_cell_angle_alpha   89.97237838
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe18 O18 F18'
_cell_volume   618.40157849
_cell_formula_units_Z   18
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  0.00000000  0.99265700  0.98429900  1.0
  Fe  Fe1  1  0.00000000  0.32715900  0.99429500  1.0
  Fe  Fe2  1  0.00000000  0.67761600  0.99859700  1.0
  Fe  Fe3  1  0.50000000  0.16492600  0.84891300  1.0
  Fe  Fe4  1  0.50000000  0.48603300  0.84800400  1.0
  Fe  Fe5  1  0.50000000  0.82656700  0.83442000  1.0
  Fe  Fe6  1  0.00000000  0.00136100  0.65553700  1.0
  Fe  Fe7  1  0.00000000  0.33442500  0.65643700  1.0
  Fe  Fe8  1  0.00000000  0.67465400  0.66669200  1.0
  Fe  Fe9  1  0.50000000  0.50551500  0.51609400  1.0
  Fe  Fe10  1  0.50000000  0.14979000  0.49490300  1.0
  Fe  Fe11  1  0.50000000  0.83206300  0.51571600  1.0
  Fe  Fe12  1  0.00000000  0.00212400  0.33103200  1.0
  Fe  Fe13  1  0.00000000  0.32857600  0.32224400  1.0
  Fe  Fe14  1  0.00000000  0.66911800  0.31800400  1.0
  Fe  Fe15  1  0.50000000  0.18359400  0.15596200  1.0
  Fe  Fe16  1  0.50000000  0.49615200  0.18032400  1.0
  Fe  Fe17  1  0.50000000  0.84049900  0.18255000  1.0
  O  O18  1  0.50000000  0.27292000  0.93190400  1.0
  O  O19  1  0.50000000  0.92944500  0.93131700  1.0
  O  O20  1  0.00000000  0.10123900  0.89700100  1.0
  O  O21  1  0.00000000  0.43044700  0.90386300  1.0
  O  O22  1  0.00000000  0.76492100  0.90281900  1.0
  O  O23  1  0.50000000  0.73089800  0.73729700  1.0
  O  O24  1  0.50000000  0.59895100  0.60943400  1.0
  O  O25  1  0.50000000  0.93923000  0.59978800  1.0
  O  O26  1  0.00000000  0.09822900  0.56284600  1.0
  O  O27  1  0.00000000  0.43047700  0.56752200  1.0
  O  O28  1  0.00000000  0.76912100  0.56444300  1.0
  O  O29  1  0.50000000  0.06196800  0.39045400  1.0
  O  O30  1  0.50000000  0.26549300  0.26962600  1.0
  O  O31  1  0.50000000  0.60470100  0.26484300  1.0
  O  O32  1  0.50000000  0.94326900  0.27127300  1.0
  O  O33  1  0.00000000  0.43467600  0.23162400  1.0
  O  O34  1  0.00000000  0.77475200  0.23462600  1.0
  O  O35  1  0.00000000  0.23717400  0.09312900  1.0
  F  F36  1  0.50000000  0.59985300  0.94108800  1.0
  F  F37  1  0.00000000  0.23615800  0.75966700  1.0
  F  F38  1  0.00000000  0.55582100  0.77933900  1.0
  F  F39  1  0.00000000  0.90135400  0.76526200  1.0
  F  F40  1  0.50000000  0.07229300  0.73100800  1.0
  F  F41  1  0.50000000  0.39340700  0.73233200  1.0
  F  F42  1  0.50000000  0.26520600  0.60109500  1.0
  F  F43  1  0.00000000  0.23330400  0.43731200  1.0
  F  F44  1  0.00000000  0.56497500  0.43690300  1.0
  F  F45  1  0.00000000  0.89472100  0.43398900  1.0
  F  F46  1  0.50000000  0.39833900  0.40145200  1.0
  F  F47  1  0.50000000  0.73013500  0.39932800  1.0
  F  F48  1  0.00000000  0.10572300  0.22070000  1.0
  F  F49  1  0.00000000  0.56929000  0.09620800  1.0
  F  F50  1  0.00000000  0.90218100  0.09960300  1.0
  F  F51  1  0.50000000  0.06291800  0.06425800  1.0
  F  F52  1  0.50000000  0.40195200  0.06298500  1.0
  F  F53  1  0.50000000  0.73163200  0.06963800  1.0

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