Fe6O7F6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779899 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe6O7F6

MP-ID

mp-779899

Elements

Sites

Density

3.4137

g/cm³

Volume

272.92

Å³

Cell a

7.8696

Cell b

7.8696

Cell c

9.4865

α Angle

80.29

β Angle

80.29

γ Angle

28.15

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
11.77	7.5172	100.0	(1,1,0)
13.78	6.4278	55.6	(1,1,1)
16.37	5.4148	1.3	(1,1,-1)
20.57	4.3183	9.1	(1,1,2)
23.67	3.7586	2.3	(2,2,0)
23.99	3.7088	42.6	(1,0,0)
26.23	3.3975	3.4	(1,0,-1)
27.07	3.2943	1.7	(2,2,-1)
28.67	3.1140	1.1	(0,0,3)
29.07	3.0720	18.6	(1,1,3)
29.36	3.0416	19.4	(2,1,0)
29.92	2.9864	20.1	(2,1,1)
31.44	2.8457	2.7	(1,0,-2)
31.89	2.8063	3.7	(2,1,-1)
33.09	2.7074	19.8	(2,2,-2)
34.05	2.6334	2.2	(2,2,3)
35.44	2.5329	2.4	(3,3,1)
36.89	2.4369	6.5	(1,0,3)
36.93	2.4341	6.5	(2,1,-2)
37.96	2.3705	3.4	(3,2,1)
38.32	2.3491	1.1	(1,1,4)
38.54	2.3360	2.6	(1,0,-3)
40.71	2.2161	1.3	(2,2,-3)
41.84	2.1591	22.6	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.88645

eV/atom

Energy/atom

-6.98873

eV/atom

Energy above Hull

0.1271

eV/atom

Uncorrected Energy

-5.8773

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.2055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0760

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.368

Element Family

Metalloid-Nonmetal

Solute Fraction

0.632

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0959

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1112

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.585%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8925

smaller = more stable mixing

VEC

5.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9975

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.278

Family

O-rich Multi-Component

Matrix Element

O · 0.368

Related Tasks

Related computation task IDs (2)

aaabzlpf aaadwqmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779899

Reference Citation

The crystal structure and related material properties of Fe6O7F6 were obtained from the Materials Project database (MP-ID: mp-779899, 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_Fe6O7F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86959773
_cell_length_b   7.86959773
_cell_length_c   9.48645643
_cell_angle_alpha   80.29112394
_cell_angle_beta   80.29112394
_cell_angle_gamma   28.14595198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe6O7F6
_chemical_formula_sum   'Fe6 O7 F6'
_cell_volume   272.91512548
_cell_formula_units_Z   1
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  0.11197700  0.11197700  0.90429400  1.0
  Fe  Fe1  1  0.17323300  0.17323300  0.56757900  1.0
  Fe  Fe2  1  0.23820900  0.23820900  0.23273800  1.0
  Fe  Fe3  1  0.76179100  0.76179100  0.76726200  1.0
  Fe  Fe4  1  0.82676700  0.82676700  0.43242100  1.0
  Fe  Fe5  1  0.88802300  0.88802300  0.09570600  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.35888600  0.35888600  0.11445000  1.0
  O  O8  1  0.23197700  0.23197700  0.76371300  1.0
  O  O9  1  0.29353600  0.29353600  0.42306700  1.0
  O  O10  1  0.70646400  0.70646400  0.57693300  1.0
  O  O11  1  0.76802300  0.76802300  0.23628700  1.0
  O  O12  1  0.64111400  0.64111400  0.88555000  1.0
  F  F13  1  0.16720500  0.16720500  0.08538700  1.0
  F  F14  1  0.06784500  0.06784500  0.70920100  1.0
  F  F15  1  0.12840000  0.12840000  0.38573400  1.0
  F  F16  1  0.87160000  0.87160000  0.61426600  1.0
  F  F17  1  0.93215500  0.93215500  0.29079900  1.0
  F  F18  1  0.83279500  0.83279500  0.91461300  1.0

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