Fe3(O2F)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-782638 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe3(O2F)2

MP-ID

mp-782638

Elements

Sites

Density

4.3732

g/cm³

Volume

204.69

Å³

Cell a

4.7724

Cell b

5.6620

Cell c

7.6543

α Angle

84.07

β Angle

87.00

γ Angle

84.81

Space Group

P-1

Point Group

-1

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
21.63	4.1089	1.8	(1,0,1)
25.18	3.5374	100.0	(1,1,1)
27.87	3.2011	89.7	(1,-1,-1)
35.09	2.5571	23.1	(1,1,-2)
35.18	2.5513	22.9	(0,2,-1)
35.40	2.5354	22.7	(0,0,3)
35.47	2.5305	22.8	(1,-1,2)
35.75	2.5115	1.9	(1,2,0)
36.40	2.4684	2.4	(1,2,1)
37.90	2.3742	8.5	(2,0,0)
37.92	2.3729	8.9	(0,2,2)
39.00	2.3092	7.9	(1,2,-1)
39.56	2.2780	7.7	(1,0,3)
39.95	2.2570	1.6	(2,1,0)
40.77	2.2133	2.2	(2,1,1)
40.78	2.2125	2.4	(1,2,2)
41.08	2.1972	6.4	(1,0,-3)
41.22	2.1903	6.4	(1,-2,1)
42.70	2.1174	1.2	(2,1,-1)
44.33	2.0435	2.5	(2,-1,-1)
44.34	2.0428	2.4	(1,-2,-2)
45.01	2.0140	2.5	(2,1,2)
48.06	1.8932	1.7	(1,2,3)
50.85	1.7957	14.6	(2,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.78614

eV/atom

Energy/atom

-7.23403

eV/atom

Energy above Hull

0.1050

eV/atom

Uncorrected Energy

-6.0740

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

1.6039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.136800

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

0.332

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabzmda aaadxvqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782638

Reference Citation

The crystal structure and related material properties of Fe3(O2F)2 were obtained from the Materials Project database (MP-ID: mp-782638, 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_Fe3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77240200
_cell_length_b   5.66201783
_cell_length_c   7.65431903
_cell_angle_alpha   84.06676394
_cell_angle_beta   86.99748224
_cell_angle_gamma   84.80768467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(O2F)2
_chemical_formula_sum   'Fe6 O8 F4'
_cell_volume   204.68509633
_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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.45952400  0.14262100  0.82173400  1.0
  Fe  Fe2  1  0.54047600  0.85737900  0.17826600  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.98813300  0.31969500  0.16570400  1.0
  Fe  Fe5  1  0.01186700  0.68030500  0.83429600  1.0
  O  O6  1  0.82073600  0.04209700  0.27819300  1.0
  O  O7  1  0.69562500  0.87391200  0.93595600  1.0
  O  O8  1  0.69007600  0.20057100  0.60041500  1.0
  O  O9  1  0.69661700  0.53967800  0.27145500  1.0
  O  O10  1  0.30992400  0.79942900  0.39958500  1.0
  O  O11  1  0.30437500  0.12608800  0.06404400  1.0
  O  O12  1  0.30338300  0.46032200  0.72854500  1.0
  O  O13  1  0.17926400  0.95790300  0.72180700  1.0
  F  F14  1  0.80265200  0.69957500  0.60264400  1.0
  F  F15  1  0.81259200  0.38334200  0.93305400  1.0
  F  F16  1  0.18740800  0.61665800  0.06694600  1.0
  F  F17  1  0.19734800  0.30042500  0.39735600  1.0

Get direct link