Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-764883 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-764883

Elements

Sites

Density

4.5529

g/cm³

Volume

258.50

Å³

Cell a

4.6471

Cell b

6.0032

Cell c

9.2662

α Angle

89.60

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
27.18	3.2810	100.0	(1,0,2)
35.52	2.5271	13.5	(0,2,2)
35.61	2.5213	25.8	(1,2,0)
35.76	2.5111	12.8	(0,2,-2)
38.75	2.3236	5.2	(2,0,0)
38.88	2.3165	5.2	(0,0,4)
40.64	2.2201	6.8	(1,2,2)
40.85	2.2092	6.6	(1,2,-2)
43.58	2.0770	2.7	(2,0,2)
43.66	2.0732	2.7	(1,0,4)
53.57	1.7108	14.9	(1,2,4)
53.58	1.7104	14.3	(2,2,2)
53.75	1.7055	14.3	(2,2,-2)
53.90	1.7009	14.4	(1,2,-4)
56.06	1.6405	15.8	(2,0,4)
61.82	1.5008	8.0	(0,4,0)
63.30	1.4691	4.4	(3,0,2)
63.48	1.4655	4.5	(1,0,6)
68.08	1.3771	5.1	(0,2,6)
68.12	1.3765	9.8	(3,2,0)
68.52	1.3694	5.0	(0,2,-6)
68.64	1.3673	5.7	(1,4,2)
68.93	1.3622	5.6	(1,4,-2)
75.40	1.2607	1.6	(2,4,0)

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Energy Properties

Formation Energy/atom

-1.45792

eV/atom

Energy/atom

-7.32712

eV/atom

Energy above Hull

0.1404

eV/atom

Uncorrected Energy

-6.1359

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.9940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.1388

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132070

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

0.416

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (1)

aaaecoyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764883

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-764883, 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   4.64710100
_cell_length_b   6.00323200
_cell_length_c   9.26615347
_cell_angle_alpha   89.60208031
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   258.49744440
_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  0.00327500  0.37712700  0.87132900  1.0
  Fe  Fe1  1  0.02553300  0.87418100  0.88223700  1.0
  Fe  Fe2  1  0.98234800  0.38212600  0.37928000  1.0
  Fe  Fe3  1  0.98762600  0.86842200  0.38177800  1.0
  Fe  Fe4  1  0.48234800  0.61787400  0.62072000  1.0
  Fe  Fe5  1  0.48762600  0.13157800  0.61822200  1.0
  Fe  Fe6  1  0.50327500  0.62287300  0.12867100  1.0
  Fe  Fe7  1  0.52553300  0.12581900  0.11776300  1.0
  O  O8  1  0.78457800  0.62709500  0.47713900  1.0
  O  O9  1  0.80206300  0.12565000  0.46947100  1.0
  O  O10  1  0.82307700  0.62591600  0.97024600  1.0
  O  O11  1  0.82599500  0.12458600  0.96727300  1.0
  O  O12  1  0.67954200  0.37714600  0.71961800  1.0
  O  O13  1  0.69595400  0.37196100  0.22169700  1.0
  O  O14  1  0.69460200  0.87572600  0.22133100  1.0
  O  O15  1  0.28457800  0.37290500  0.52286100  1.0
  O  O16  1  0.30206300  0.87435000  0.53052900  1.0
  O  O17  1  0.32307700  0.37408400  0.02975400  1.0
  O  O18  1  0.32599500  0.87541400  0.03272700  1.0
  O  O19  1  0.19595400  0.62803900  0.77830300  1.0
  O  O20  1  0.19460200  0.12427400  0.77866900  1.0
  O  O21  1  0.17954200  0.62285400  0.28038200  1.0
  F  F22  1  0.69540600  0.87779100  0.72448400  1.0
  F  F23  1  0.19540600  0.12220900  0.27551600  1.0

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