FeOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759660 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-759660

Elements

Sites

Density

4.3328

g/cm³

Volume

626.68

Å³

Cell a

3.0915

Cell b

14.2157

Cell c

14.2600

α Angle

89.86

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
18.73	4.7386	2.8	(0,3,0)
26.53	3.3599	100.0	(0,3,3)
26.59	3.3518	99.8	(0,3,-3)
34.61	2.5916	56.3	(1,0,3)
34.64	2.5892	53.4	(1,3,0)
37.86	2.3767	8.6	(0,0,6)
37.98	2.3693	6.7	(0,6,0)
39.62	2.2750	17.2	(1,3,3)
39.66	2.2725	18.6	(1,3,-3)
42.51	2.1265	4.1	(0,3,6)
42.60	2.1225	5.6	(0,6,3)
42.60	2.1224	3.7	(0,3,-6)
42.68	2.1184	4.3	(0,6,-3)
43.71	2.0710	1.0	(1,5,1)
48.40	1.8805	2.6	(1,6,0)
52.21	1.7520	30.5	(1,3,6)
52.28	1.7498	27.4	(1,6,3)
52.28	1.7497	30.2	(1,3,-6)
52.36	1.7475	27.9	(1,6,-3)
54.63	1.6800	15.9	(0,6,6)
54.77	1.6759	16.1	(0,6,-6)
58.43	1.5795	1.4	(0,9,0)
59.83	1.5457	19.2	(2,0,0)
61.68	1.5038	4.2	(0,3,9)

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Energy Properties

Formation Energy/atom

-2.02144

eV/atom

Energy/atom

-7.13229

eV/atom

Energy above Hull

0.1039

eV/atom

Uncorrected Energy

-5.9973

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

4.6127

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

88.6898

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.141520

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

0.445

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (1)

aaaedadh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759660

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-759660, 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   3.09145200
_cell_length_b   14.21568700
_cell_length_c   14.25999976
_cell_angle_alpha   89.86133684
_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   626.68399997
_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  0.98314800  0.00571700  1.0
  Fe  Fe1  1  0.00000000  0.98944700  0.67057100  1.0
  Fe  Fe2  1  0.00000000  0.00380600  0.33034200  1.0
  Fe  Fe3  1  0.50000000  0.84652200  0.83588600  1.0
  Fe  Fe4  1  0.50000000  0.84136300  0.50949500  1.0
  Fe  Fe5  1  0.50000000  0.84311100  0.18076300  1.0
  Fe  Fe6  1  0.00000000  0.65941200  0.00758600  1.0
  Fe  Fe7  1  0.00000000  0.65632100  0.66524800  1.0
  Fe  Fe8  1  0.00000000  0.66362900  0.32439100  1.0
  Fe  Fe9  1  0.50000000  0.51611600  0.49671400  1.0
  Fe  Fe10  1  0.50000000  0.48179200  0.83216100  1.0
  Fe  Fe11  1  0.50000000  0.51062500  0.16937000  1.0
  Fe  Fe12  1  0.00000000  0.32961100  0.99400800  1.0
  Fe  Fe13  1  0.00000000  0.33075300  0.67621400  1.0
  Fe  Fe14  1  0.00000000  0.31897800  0.33666700  1.0
  Fe  Fe15  1  0.50000000  0.17952700  0.83530600  1.0
  Fe  Fe16  1  0.50000000  0.16162900  0.48588300  1.0
  Fe  Fe17  1  0.50000000  0.18586200  0.16246600  1.0
  O  O18  1  0.50000000  0.93350600  0.72943000  1.0
  O  O19  1  0.50000000  0.93132000  0.06906300  1.0
  O  O20  1  0.00000000  0.89630200  0.89788000  1.0
  O  O21  1  0.00000000  0.90207000  0.56259000  1.0
  O  O22  1  0.00000000  0.90579900  0.23953800  1.0
  O  O23  1  0.50000000  0.73445600  0.26791900  1.0
  O  O24  1  0.50000000  0.60745000  0.39608500  1.0
  O  O25  1  0.50000000  0.60072900  0.06070200  1.0
  O  O26  1  0.00000000  0.56307800  0.56586700  1.0
  O  O27  1  0.00000000  0.56205000  0.23017100  1.0
  O  O28  1  0.00000000  0.43761900  0.76287200  1.0
  O  O29  1  0.50000000  0.40057100  0.93811100  1.0
  O  O30  1  0.50000000  0.26449600  0.72560000  1.0
  O  O31  1  0.50000000  0.26829000  0.40182400  1.0
  O  O32  1  0.50000000  0.27135700  0.06119200  1.0
  O  O33  1  0.00000000  0.22872300  0.89663500  1.0
  O  O34  1  0.00000000  0.22992600  0.23233300  1.0
  O  O35  1  0.00000000  0.09558900  0.43085600  1.0
  F  F36  1  0.50000000  0.93456700  0.39833700  1.0
  F  F37  1  0.00000000  0.76517100  0.76635800  1.0
  F  F38  1  0.00000000  0.77369500  0.44016500  1.0
  F  F39  1  0.00000000  0.76941000  0.09970800  1.0
  F  F40  1  0.50000000  0.73084000  0.93267300  1.0
  F  F41  1  0.50000000  0.73535900  0.60255500  1.0
  F  F42  1  0.50000000  0.60343900  0.74405900  1.0
  F  F43  1  0.00000000  0.57001200  0.89453100  1.0
  F  F44  1  0.00000000  0.43497000  0.43208400  1.0
  F  F45  1  0.00000000  0.43375300  0.10543000  1.0
  F  F46  1  0.50000000  0.39375000  0.59438000  1.0
  F  F47  1  0.50000000  0.39599600  0.27010900  1.0
  F  F48  1  0.00000000  0.22816500  0.56233800  1.0
  F  F49  1  0.00000000  0.09852000  0.76592000  1.0
  F  F50  1  0.00000000  0.10071700  0.10127700  1.0
  F  F51  1  0.50000000  0.06163700  0.93494700  1.0
  F  F52  1  0.50000000  0.06755000  0.60218000  1.0
  F  F53  1  0.50000000  0.06746500  0.26549800  1.0

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