FeOF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759927 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeOF

MP-ID

mp-759927

Elements

Sites

Density

4.3864

g/cm³

Volume

412.68

Å³

Cell a

14.1694

Cell b

9.4397

Cell c

3.0853

α Angle

90.00

β Angle

90.00

γ Angle

90.15

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
18.79	4.7231	3.4	(3,0,0)
26.67	3.3430	100.0	(3,-2,0)
26.74	3.3342	98.5	(3,2,0)
34.73	2.5831	53.7	(3,0,1)
34.74	2.5825	55.1	(0,2,1)
38.11	2.3616	7.3	(6,0,0)
38.13	2.3599	8.5	(0,4,0)
39.76	2.2673	17.7	(3,-2,1)
39.81	2.2646	20.0	(3,2,1)
42.77	2.1142	3.7	(6,-2,0)
42.79	2.1133	2.7	(3,-4,0)
42.87	2.1097	6.8	(6,2,0)
42.88	2.1089	6.0	(3,4,0)
42.97	2.1047	1.0	(2,-3,1)
44.44	2.0387	1.0	(5,-1,1)
48.55	1.8753	3.4	(6,0,1)
52.47	1.7440	28.9	(6,-2,1)
52.48	1.7435	30.4	(3,-4,1)
52.55	1.7415	28.2	(6,2,1)
52.56	1.7410	29.5	(3,4,1)
54.93	1.6715	16.3	(6,-4,0)
55.09	1.6671	16.1	(6,4,0)
58.64	1.5744	1.8	(9,0,0)
59.96	1.5427	19.0	(0,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.02475

eV/atom

Energy/atom

-7.13560

eV/atom

Energy above Hull

0.1006

eV/atom

Uncorrected Energy

-6.0006

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

0.2178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

59.2354

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.143540

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

0.447

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (1)

aaadzkrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759927

Reference Citation

The crystal structure and related material properties of FeOF were obtained from the Materials Project database (MP-ID: mp-759927, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.16942620
_cell_length_b   9.43973418
_cell_length_c   3.08534400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.15061250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe12 O12 F12'
_cell_volume   412.68066396
_cell_formula_units_Z   12
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  0.00507300  0.00827700  0.00000000  1.0
  Fe  Fe1  1  0.01233000  0.49738100  0.00000000  1.0
  Fe  Fe2  1  0.15608900  0.24624800  0.50000000  1.0
  Fe  Fe3  1  0.16573800  0.72824200  0.50000000  1.0
  Fe  Fe4  1  0.34611500  0.99757700  0.00000000  1.0
  Fe  Fe5  1  0.33302900  0.51425300  0.00000000  1.0
  Fe  Fe6  1  0.48689700  0.74600200  0.50000000  1.0
  Fe  Fe7  1  0.50094400  0.22753200  0.50000000  1.0
  Fe  Fe8  1  0.67264200  0.00769000  0.00000000  1.0
  Fe  Fe9  1  0.67725400  0.50017500  0.00000000  1.0
  Fe  Fe10  1  0.81918600  0.25073800  0.50000000  1.0
  Fe  Fe11  1  0.81898200  0.75119900  0.50000000  1.0
  O  O12  1  0.06467200  0.40425200  0.50000000  1.0
  O  O13  1  0.09899000  0.14729800  0.00000000  1.0
  O  O14  1  0.09817000  0.65786200  0.00000000  1.0
  O  O15  1  0.26887500  0.59467800  0.50000000  1.0
  O  O16  1  0.39711200  0.90283100  0.50000000  1.0
  O  O17  1  0.43405800  0.15596600  0.00000000  1.0
  O  O18  1  0.43775600  0.64610200  0.00000000  1.0
  O  O19  1  0.60526500  0.09557000  0.50000000  1.0
  O  O20  1  0.72842200  0.40472700  0.50000000  1.0
  O  O21  1  0.73079500  0.90610100  0.50000000  1.0
  O  O22  1  0.77299400  0.15388800  0.00000000  1.0
  O  O23  1  0.76788200  0.65684000  0.00000000  1.0
  F  F24  1  0.06983000  0.90368300  0.50000000  1.0
  F  F25  1  0.23620000  0.34013000  0.00000000  1.0
  F  F26  1  0.22914300  0.85098800  0.00000000  1.0
  F  F27  1  0.26715700  0.09473400  0.50000000  1.0
  F  F28  1  0.40023200  0.40042100  0.50000000  1.0
  F  F29  1  0.56226300  0.35403300  0.00000000  1.0
  F  F30  1  0.56451000  0.84375200  0.00000000  1.0
  F  F31  1  0.60171000  0.60164600  0.50000000  1.0
  F  F32  1  0.89877200  0.35470700  0.00000000  1.0
  F  F33  1  0.90314200  0.85064500  0.00000000  1.0
  F  F34  1  0.93515900  0.10443800  0.50000000  1.0
  F  F35  1  0.93260900  0.59939000  0.50000000  1.0

Get direct link