Fe3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850393 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe3(O2F)2

MP-ID

mp-850393

Elements

Sites

Density

4.5455

g/cm³

Volume

196.93

Å³

Cell a

4.6390

Cell b

4.6390

Cell c

9.1509

α Angle

89.81

β Angle

89.81

γ Angle

89.98

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
19.13	4.6390	1.3	(1,0,0)
21.45	4.1432	1.1	(1,0,1)
27.18	3.2809	100.0	(1,1,0)
27.19	3.2796	99.7	(1,-1,0)
35.16	2.5526	53.2	(1,0,3)
35.27	2.5448	56.8	(1,0,-3)
38.83	2.3195	17.7	(2,0,0)
40.28	2.2392	8.9	(1,1,3)
40.38	2.2335	17.0	(1,-1,3)
40.47	2.2287	7.9	(1,1,-3)
43.62	2.0750	4.1	(2,1,0)
43.64	2.0743	7.6	(2,-1,0)
43.70	2.0716	2.1	(2,0,2)
44.74	2.0255	2.4	(2,1,1)
44.83	2.0216	2.0	(2,1,-1)
53.28	1.7192	27.4	(2,1,3)
53.38	1.7164	28.3	(2,-1,3)
53.46	1.7141	29.8	(2,-1,-3)
53.52	1.7121	30.5	(2,1,-3)
53.78	1.7044	1.3	(1,0,5)
56.06	1.6405	15.9	(2,2,0)
56.09	1.6398	16.8	(2,-2,0)
56.40	1.6315	1.0	(2,0,4)
60.73	1.5251	17.6	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.77417

eV/atom

Energy/atom

-7.22207

eV/atom

Energy above Hull

0.1169

eV/atom

Uncorrected Energy

-6.0621

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.9726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.142190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.252%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8690

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.324

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzmcj aaaeabnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850393

Reference Citation

The crystal structure and related material properties of Fe3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-850393, 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

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Raw CIF Data

# generated using pymatgen
data_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63898617
_cell_length_b   4.63898617
_cell_length_c   9.15087699
_cell_angle_alpha   89.80962193
_cell_angle_beta   89.80962193
_cell_angle_gamma   89.97528441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(O2F)2
_chemical_formula_sum   'Fe6 O8 F4'
_cell_volume   196.92644414
_cell_formula_units_Z   2
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  0.03562000  0.01808000  0.84338700  1.0
  Fe  Fe1  1  0.98192000  0.96438000  0.15661300  1.0
  Fe  Fe2  1  0.01971000  0.98029000  0.50000000  1.0
  Fe  Fe3  1  0.50546100  0.49453900  0.00000000  1.0
  Fe  Fe4  1  0.47670700  0.51105700  0.66103900  1.0
  Fe  Fe5  1  0.48894300  0.52329300  0.33896100  1.0
  O  O6  1  0.20924600  0.79075400  0.00000000  1.0
  O  O7  1  0.17909500  0.80155900  0.32757900  1.0
  O  O8  1  0.19844100  0.82090500  0.67242100  1.0
  O  O9  1  0.67968200  0.67657000  0.16367200  1.0
  O  O10  1  0.69569900  0.70264500  0.50312200  1.0
  O  O11  1  0.32343000  0.32031800  0.83632800  1.0
  O  O12  1  0.29735500  0.30430100  0.49687800  1.0
  O  O13  1  0.80560000  0.19440000  0.00000000  1.0
  F  F14  1  0.70749800  0.70426100  0.83170600  1.0
  F  F15  1  0.29573900  0.29250200  0.16829400  1.0
  F  F16  1  0.80808900  0.20823700  0.67031400  1.0
  F  F17  1  0.79176300  0.19191100  0.32968600  1.0

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