FeOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765134 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-765134

Elements

Sites

Density

4.3554

g/cm³

Volume

623.43

Å³

Cell a

14.1424

Cell b

14.1715

Cell c

3.1106

α Angle

90.00

β Angle

90.00

γ Angle

89.91

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
18.82	4.7141	4.8	(3,0,0)
26.69	3.3395	99.6	(3,3,0)
26.74	3.3341	100.0	(3,-3,0)
34.52	2.5980	58.2	(0,3,1)
34.55	2.5963	55.0	(3,0,1)
38.10	2.3619	8.7	(0,6,0)
38.18	2.3571	6.5	(6,0,0)
39.59	2.2762	18.6	(3,3,1)
39.63	2.2745	19.9	(3,-3,1)
42.79	2.1131	5.0	(3,6,0)
42.85	2.1105	6.7	(6,3,0)
42.85	2.1103	4.0	(3,-6,0)
42.91	2.1077	5.8	(6,-3,0)
48.46	1.8786	4.7	(6,0,1)
52.34	1.7479	30.8	(3,6,1)
52.39	1.7464	27.9	(6,3,1)
52.39	1.7464	31.1	(3,-6,1)
52.44	1.7449	28.0	(6,-3,1)
54.99	1.6698	15.9	(6,6,0)
55.09	1.6671	16.6	(6,-6,0)
58.76	1.5714	2.5	(9,0,0)
59.43	1.5553	20.0	(0,0,2)
62.12	1.4942	4.4	(3,9,0)
62.19	1.4928	4.6	(3,-9,0)

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Energy Properties

Formation Energy/atom

-2.03126

eV/atom

Energy/atom

-7.14212

eV/atom

Energy above Hull

0.0941

eV/atom

Uncorrected Energy

-6.0071

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

0.2200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

88.3131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.141660

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

0.452

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (1)

aaaectvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765134

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-765134, 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   14.14238266
_cell_length_b   14.17154058
_cell_length_c   3.11061200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.90743240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe18 O18 F18'
_cell_volume   623.42602070
_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  0.01204600  0.99790600  0.00000000  1.0
  Fe  Fe1  1  0.00798100  0.32830900  0.00000000  1.0
  Fe  Fe2  1  0.00521700  0.66988300  0.00000000  1.0
  Fe  Fe3  1  0.15348500  0.16531000  0.50000000  1.0
  Fe  Fe4  1  0.14869300  0.49813300  0.50000000  1.0
  Fe  Fe5  1  0.15327300  0.82991200  0.50000000  1.0
  Fe  Fe6  1  0.34559800  0.99728500  0.00000000  1.0
  Fe  Fe7  1  0.34360500  0.33346300  0.00000000  1.0
  Fe  Fe8  1  0.34365900  0.66275800  0.00000000  1.0
  Fe  Fe9  1  0.48791700  0.49759000  0.50000000  1.0
  Fe  Fe10  1  0.48548400  0.16589300  0.50000000  1.0
  Fe  Fe11  1  0.48589500  0.82874400  0.50000000  1.0
  Fe  Fe12  1  0.66985900  0.00118500  0.00000000  1.0
  Fe  Fe13  1  0.68021600  0.33000500  0.00000000  1.0
  Fe  Fe14  1  0.68026400  0.66509900  0.00000000  1.0
  Fe  Fe15  1  0.84158300  0.18395000  0.50000000  1.0
  Fe  Fe16  1  0.82121800  0.49726700  0.50000000  1.0
  Fe  Fe17  1  0.83565000  0.81743400  0.50000000  1.0
  O  O18  1  0.06807300  0.27174500  0.50000000  1.0
  O  O19  1  0.06214600  0.60292800  0.50000000  1.0
  O  O20  1  0.06412600  0.93553000  0.50000000  1.0
  O  O21  1  0.09988400  0.10320300  0.00000000  1.0
  O  O22  1  0.09742200  0.43577800  0.00000000  1.0
  O  O23  1  0.10436000  0.76728500  0.00000000  1.0
  O  O24  1  0.39613900  0.27022600  0.50000000  1.0
  O  O25  1  0.39709600  0.60114900  0.50000000  1.0
  O  O26  1  0.39942400  0.93530300  0.50000000  1.0
  O  O27  1  0.43496300  0.10154100  0.00000000  1.0
  O  O28  1  0.43473200  0.43587400  0.00000000  1.0
  O  O29  1  0.43399200  0.76734600  0.00000000  1.0
  O  O30  1  0.72979500  0.26429800  0.50000000  1.0
  O  O31  1  0.73184500  0.60284900  0.50000000  1.0
  O  O32  1  0.76783900  0.43419600  0.00000000  1.0
  O  O33  1  0.76878700  0.77031600  0.00000000  1.0
  O  O34  1  0.90325400  0.23557600  0.00000000  1.0
  O  O35  1  0.93876100  0.72852400  0.50000000  1.0
  F  F36  1  0.23211200  0.23309800  0.00000000  1.0
  F  F37  1  0.22907900  0.56611500  0.00000000  1.0
  F  F38  1  0.23285200  0.89973400  0.00000000  1.0
  F  F39  1  0.26730900  0.06636500  0.50000000  1.0
  F  F40  1  0.26762800  0.73253700  0.50000000  1.0
  F  F41  1  0.26464000  0.40109400  0.50000000  1.0
  F  F42  1  0.56437500  0.23337800  0.00000000  1.0
  F  F43  1  0.56587900  0.56692400  0.00000000  1.0
  F  F44  1  0.56751000  0.89792100  0.00000000  1.0
  F  F45  1  0.60064500  0.07077100  0.50000000  1.0
  F  F46  1  0.60086800  0.39887900  0.50000000  1.0
  F  F47  1  0.60098000  0.73414900  0.50000000  1.0
  F  F48  1  0.73846500  0.93300200  0.50000000  1.0
  F  F49  1  0.77246300  0.10225300  0.00000000  1.0
  F  F50  1  0.89816600  0.56303600  0.00000000  1.0
  F  F51  1  0.89816000  0.90050900  0.00000000  1.0
  F  F52  1  0.93054000  0.06393900  0.50000000  1.0
  F  F53  1  0.93405100  0.40250300  0.50000000  1.0

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