FeOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675006 · Space group: P4_12_12 (#92)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-675006

Elements

Sites

Density

4.3701

g/cm³

Volume

138.07

Å³

Cell a

4.7890

Cell b

4.7890

Cell c

6.0204

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_12_12

Point Group

422

Crystal System

Tetragonal

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
23.74	3.7478	9.6	(1,0,1)
26.32	3.3863	100.0	(1,1,0)
26.32	3.3863	100.0	(1,-1,0)
30.28	2.9515	7.1	(1,1,1)
30.28	2.9514	7.0	(1,-1,1)
35.22	2.5485	99.3	(1,0,2)
37.56	2.3945	12.5	(2,0,0)
40.08	2.2498	21.0	(1,1,2)
40.08	2.2498	21.0	(1,-1,2)
40.55	2.2250	12.6	(2,0,1)
42.20	2.1417	2.7	(2,1,0)
42.20	2.1417	2.7	(2,-1,0)
44.92	2.0178	16.0	(2,1,1)
44.92	2.0178	16.0	(2,-1,1)
49.23	1.8509	1.1	(1,0,3)
52.43	1.7451	49.7	(2,1,2)
52.43	1.7451	49.7	(2,-1,2)
53.04	1.7264	1.4	(1,1,3)
53.04	1.7264	1.4	(1,-1,3)
54.17	1.6932	13.2	(2,2,0)
54.17	1.6931	13.2	(2,-2,0)
56.46	1.6299	3.5	(2,2,1)
56.46	1.6299	3.5	(2,-2,1)
59.95	1.5430	11.7	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.09375

eV/atom

Energy/atom

-7.20461

eV/atom

Energy above Hull

0.0316

eV/atom

Uncorrected Energy

-6.0696

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.2571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

0.493

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (5)

aaaclshz aaacuvun aaadqedx aaadvefv aaaepmnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675006

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-675006, 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   4.78896300
_cell_length_b   4.78896300
_cell_length_c   6.02034800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99897108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe4 O4 F4'
_cell_volume   138.07166410
_cell_formula_units_Z   4
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  0.45855700  0.54144300  0.25000000  1.0
  Fe  Fe1  1  0.54144300  0.45855700  0.75000000  1.0
  Fe  Fe2  1  0.04145600  0.04145600  0.00000000  1.0
  Fe  Fe3  1  0.95854400  0.95854400  0.50000000  1.0
  O  O4  1  0.17985000  0.82015000  0.25000000  1.0
  O  O5  1  0.67984800  0.67984800  0.50000000  1.0
  O  O6  1  0.82015000  0.17985000  0.75000000  1.0
  O  O7  1  0.32015200  0.32015200  0.00000000  1.0
  F  F8  1  0.79575700  0.20424300  0.25000000  1.0
  F  F9  1  0.29576400  0.29576400  0.50000000  1.0
  F  F10  1  0.20424300  0.79575700  0.75000000  1.0
  F  F11  1  0.70423600  0.70423600  0.00000000  1.0

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