Fe3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850422 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe3(O2F)2

MP-ID

mp-850422

Elements

Sites

Density

4.4355

g/cm³

Volume

201.81

Å³

Cell a

5.6253

Cell b

5.6253

Cell c

7.5199

α Angle

69.65

β Angle

69.65

γ Angle

69.38

Space Group

C2/m

Point Group

2/m

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
19.62	4.5248	1.2	(1,1,1)
25.80	3.4538	100.0	(1,1,2)
27.87	3.2016	92.5	(1,-1,0)
32.22	2.7780	1.0	(2,1,1)
35.04	2.5609	49.2	(2,1,0)
35.27	2.5450	49.5	(1,0,-2)
38.34	2.3480	18.5	(2,0,2)
39.27	2.2941	6.4	(2,2,1)
39.68	2.2713	7.1	(0,0,3)
40.93	2.2052	13.9	(2,0,-1)
41.69	2.1667	7.4	(2,1,3)
44.42	2.0393	4.4	(2,-1,1)
44.75	2.0252	1.6	(2,2,3)
51.56	1.7727	30.3	(3,2,2)
52.05	1.7569	32.5	(1,0,4)
52.37	1.7470	1.1	(3,2,1)
53.03	1.7269	17.0	(2,2,4)
53.54	1.7115	1.2	(3,1,3)
54.07	1.6961	25.7	(3,0,0)
54.23	1.6915	26.0	(2,-1,-2)
57.58	1.6008	15.2	(2,-2,0)
60.92	1.5208	15.6	(2,2,-2)
60.96	1.5199	9.2	(3,1,4)
64.12	1.4524	8.3	(3,-1,2)

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Energy Properties

Formation Energy/atom

-1.80148

eV/atom

Energy/atom

-7.24938

eV/atom

Energy above Hull

0.0896

eV/atom

Uncorrected Energy

-6.0894

eV/atom

Volume/atom

11.21

Å³

c/a Ratio

1.3368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0522

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005210

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

0.342

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzmdb aaadwyrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850422

Reference Citation

The crystal structure and related material properties of Fe3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-850422, 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   5.62529770
_cell_length_b   5.62529770
_cell_length_c   7.51987324
_cell_angle_alpha   69.64746106
_cell_angle_beta   69.64746106
_cell_angle_gamma   69.38085308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(O2F)2
_chemical_formula_sum   'Fe6 O8 F4'
_cell_volume   201.81059218
_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  0.83521500  0.83521500  0.67133800  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.81534800  0.81534800  0.16229900  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.16478500  0.16478500  0.32866200  1.0
  Fe  Fe5  1  0.18465200  0.18465200  0.83770100  1.0
  O  O6  1  0.80696700  0.19303300  0.50000000  1.0
  O  O7  1  0.13329400  0.52403400  0.16261600  1.0
  O  O8  1  0.40578800  0.40578800  0.78355700  1.0
  O  O9  1  0.59421200  0.59421200  0.21644300  1.0
  O  O10  1  0.52403400  0.13329400  0.16261600  1.0
  O  O11  1  0.19303300  0.80696700  0.50000000  1.0
  O  O12  1  0.86670600  0.47596600  0.83738400  1.0
  O  O13  1  0.47596600  0.86670600  0.83738400  1.0
  F  F14  1  0.05495200  0.05495200  0.13296100  1.0
  F  F15  1  0.73489400  0.73489400  0.46383900  1.0
  F  F16  1  0.94504800  0.94504800  0.86703900  1.0
  F  F17  1  0.26510600  0.26510600  0.53616100  1.0

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