Fe3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-782635 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe3(O2F)2

MP-ID

mp-782635

Elements

Sites

Density

4.4354

g/cm³

Volume

201.82

Å³

Cell a

4.6869

Cell b

5.6269

Cell c

7.6847

α Angle

85.29

β Angle

88.87

γ Angle

87.88

Space Group

Point Group

Crystal System

Triclinic

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
22.08	4.0253	1.0	(1,0,1)
26.30	3.3892	100.0	(1,1,1)
27.39	3.2560	96.9	(1,-1,-1)
34.98	2.5650	27.0	(0,2,-1)
35.03	2.5615	27.2	(1,1,-2)
35.16	2.5525	24.3	(0,0,3)
35.23	2.5476	25.4	(1,-1,2)
37.51	2.3978	1.2	(0,1,3)
37.75	2.3832	1.2	(1,2,1)
38.22	2.3546	8.7	(0,2,2)
38.45	2.3415	9.1	(2,0,0)
39.61	2.2755	7.9	(1,2,-1)
39.94	2.2572	7.5	(1,0,3)
40.53	2.2256	7.1	(1,0,-3)
40.55	2.2246	7.5	(1,-2,1)
42.27	2.1383	3.7	(1,2,2)
42.42	2.1310	3.5	(2,1,1)
43.72	2.0706	3.2	(1,-2,-2)
43.87	2.0639	2.5	(2,-1,-1)
46.83	1.9400	1.4	(2,1,2)
49.55	1.8398	1.2	(1,2,3)
52.06	1.7567	15.5	(1,3,0)
52.18	1.7529	15.7	(2,2,-1)
52.46	1.7443	14.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.76948

eV/atom

Energy/atom

-7.21737

eV/atom

Energy above Hull

0.1216

eV/atom

Uncorrected Energy

-6.0574

eV/atom

Volume/atom

11.21

Å³

c/a Ratio

1.6396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138740

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

0.321

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzmdd aaadxqjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782635

Reference Citation

The crystal structure and related material properties of Fe3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-782635, 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_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68692100
_cell_length_b   5.62693610
_cell_length_c   7.68465742
_cell_angle_alpha   85.28824480
_cell_angle_beta   88.87116098
_cell_angle_gamma   87.88366458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(O2F)2
_chemical_formula_sum   'Fe6 O8 F4'
_cell_volume   201.81656662
_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  0.50262800  0.82831300  0.65975100  1.0
  Fe  Fe1  1  0.48784400  0.51055200  0.99751800  1.0
  Fe  Fe2  1  0.50904900  0.18607500  0.35557800  1.0
  Fe  Fe3  1  0.00321900  0.33705200  0.67397400  1.0
  Fe  Fe4  1  0.96992100  0.64652400  0.31933100  1.0
  Fe  Fe5  1  0.02336300  0.99085000  0.99713600  1.0
  O  O6  1  0.81354100  0.36571200  0.44735600  1.0
  O  O7  1  0.81052200  0.70983200  0.09210200  1.0
  O  O8  1  0.69416700  0.53998200  0.76449200  1.0
  O  O9  1  0.69030800  0.87003800  0.43698500  1.0
  O  O10  1  0.30000200  0.12387400  0.57554900  1.0
  O  O11  1  0.31225900  0.46274800  0.23179100  1.0
  O  O12  1  0.30587100  0.79870000  0.88289400  1.0
  O  O13  1  0.18568700  0.29405700  0.89788800  1.0
  F  F14  1  0.79394500  0.03859800  0.77256400  1.0
  F  F15  1  0.70165300  0.19925100  0.10367800  1.0
  F  F16  1  0.20046200  0.96604000  0.23412600  1.0
  F  F17  1  0.19555800  0.63179800  0.55728700  1.0

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