Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780895 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780895

Elements

Sites

Density

4.5844

g/cm³

Volume

256.72

Å³

Cell a

5.5144

Cell b

5.5144

Cell c

10.1915

α Angle

69.28

β Angle

69.28

γ Angle

66.01

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
26.80	3.3264	100.0	(1,1,-1)
27.78	3.2115	96.3	(1,1,3)
35.65	2.5187	51.9	(2,0,1)
35.65	2.5184	52.0	(1,-1,2)
38.98	2.3108	10.3	(2,2,2)
38.99	2.3101	10.2	(0,0,4)
40.46	2.2294	14.2	(2,0,-1)
41.15	2.1938	13.0	(2,0,3)
43.15	2.0964	3.0	(2,2,0)
43.16	2.0960	3.0	(1,1,-3)
44.45	2.0382	2.4	(2,2,4)
44.46	2.0379	2.4	(1,1,5)
53.29	1.7191	29.7	(3,1,0)
53.29	1.7189	29.8	(2,0,-3)
54.40	1.6866	28.0	(3,1,4)
54.40	1.6864	28.1	(2,0,5)
55.23	1.6632	16.3	(2,2,-2)
57.38	1.6057	15.5	(2,2,6)
61.76	1.5020	15.9	(2,-2,0)
62.92	1.4771	4.6	(3,3,1)
62.94	1.4767	4.6	(1,1,-5)
64.42	1.4463	4.5	(3,3,5)
64.44	1.4459	4.5	(1,1,7)
68.44	1.3708	19.9	(4,2,3)

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Energy Properties

Formation Energy/atom

-1.45767

eV/atom

Energy/atom

-7.32687

eV/atom

Energy above Hull

0.1406

eV/atom

Uncorrected Energy

-6.1356

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

1.8482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.1805

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.133140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8041

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabzmow aaadxdcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780895

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780895, 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_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51444164
_cell_length_b   5.51444164
_cell_length_c   10.19154305
_cell_angle_alpha   69.28128046
_cell_angle_beta   69.28128046
_cell_angle_gamma   66.01392127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   256.72211479
_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  0.36368400  0.36368400  0.25739000  1.0
  Fe  Fe1  1  0.10806600  0.10806600  0.76089800  1.0
  Fe  Fe2  1  0.76000800  0.25178500  0.49595900  1.0
  Fe  Fe3  1  0.25178500  0.76000800  0.49595900  1.0
  Fe  Fe4  1  0.49696900  0.01542200  0.99581200  1.0
  Fe  Fe5  1  0.63061400  0.63061400  0.74669200  1.0
  Fe  Fe6  1  0.87655300  0.87655300  0.24914100  1.0
  Fe  Fe7  1  0.01542200  0.49696900  0.99581200  1.0
  O  O8  1  0.14684200  0.14684200  0.40228200  1.0
  O  O9  1  0.07861600  0.57697300  0.15269900  1.0
  O  O10  1  0.42511200  0.92186200  0.84604100  1.0
  O  O11  1  0.67079000  0.17484900  0.34665100  1.0
  O  O12  1  0.17484900  0.67079000  0.34665100  1.0
  O  O13  1  0.11107400  0.11107400  0.09191400  1.0
  O  O14  1  0.88572600  0.88572600  0.91138000  1.0
  O  O15  1  0.63922400  0.63922400  0.40509500  1.0
  O  O16  1  0.40294300  0.40294300  0.89808000  1.0
  O  O17  1  0.32975600  0.82339900  0.65402600  1.0
  O  O18  1  0.82339900  0.32975600  0.65402600  1.0
  O  O19  1  0.57697300  0.07861600  0.15269900  1.0
  O  O20  1  0.92186200  0.42511200  0.84604100  1.0
  O  O21  1  0.86140100  0.86140100  0.59390600  1.0
  F  F22  1  0.34822100  0.34822100  0.59892600  1.0
  F  F23  1  0.60011500  0.60011500  0.10191600  1.0

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