Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780855 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780855

Elements

Sites

Density

4.5970

g/cm³

Volume

256.02

Å³

Cell a

4.6234

Cell b

5.5133

Cell c

10.0929

α Angle

84.35

β Angle

90.00

γ Angle

90.00

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
27.27	3.2706	100.0	(1,1,-1)
35.72	2.5138	13.0	(0,2,2)
35.75	2.5118	26.0	(1,1,3)
35.76	2.5110	13.0	(0,0,4)
38.93	2.3136	5.3	(0,2,-2)
38.96	2.3117	5.2	(2,0,0)
40.86	2.2085	6.7	(1,2,2)
40.90	2.2066	6.6	(1,0,4)
43.75	2.0690	2.7	(1,2,-2)
43.78	2.0680	2.7	(2,1,-1)
53.85	1.7026	14.7	(1,3,1)
53.88	1.7016	14.7	(2,2,2)
53.91	1.7008	14.6	(1,1,-5)
53.91	1.7007	14.5	(2,0,4)
56.25	1.6353	16.1	(2,2,-2)
62.04	1.4959	7.9	(0,2,6)
63.59	1.4631	4.6	(1,3,-3)
63.64	1.4622	4.5	(3,1,-1)
68.40	1.3716	5.2	(0,4,0)
68.47	1.3703	5.1	(0,2,-6)
68.49	1.3700	10.0	(3,1,3)
69.02	1.3608	5.6	(1,3,5)
69.07	1.3599	5.6	(1,1,7)
75.74	1.2559	1.6	(2,2,6)

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Energy Properties

Formation Energy/atom

-1.45284

eV/atom

Energy/atom

-7.32204

eV/atom

Energy above Hull

0.1454

eV/atom

Uncorrected Energy

-6.1308

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

2.1830

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0481

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132990

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

0.412

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (3)

aaabzmkt aaadrstm aaadxcbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780855

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780855, 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_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62336900
_cell_length_b   5.51324700
_cell_length_c   10.09285147
_cell_angle_alpha   84.35374776
_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   256.01634599
_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  0.75286400  0.24079400  0.74894400  1.0
  Fe  Fe1  1  0.76921100  0.76117700  0.24658600  1.0
  Fe  Fe2  1  0.76437300  0.49627700  0.00738300  1.0
  Fe  Fe3  1  0.74235600  0.00062900  0.49825700  1.0
  Fe  Fe4  1  0.24713600  0.24079400  0.24894400  1.0
  Fe  Fe5  1  0.23562700  0.49627700  0.50738300  1.0
  Fe  Fe6  1  0.23078900  0.76117700  0.74658600  1.0
  Fe  Fe7  1  0.25764400  0.00062900  0.99825700  1.0
  O  O8  1  0.05981700  0.23358600  0.42250600  1.0
  O  O9  1  0.05025400  0.47930300  0.67971000  1.0
  O  O10  1  0.05873500  0.73431700  0.92351700  1.0
  O  O11  1  0.06605400  0.97837700  0.16611900  1.0
  O  O12  1  0.94974600  0.47930300  0.17971000  1.0
  O  O13  1  0.94126500  0.73431700  0.42351700  1.0
  O  O14  1  0.94018300  0.23358600  0.92250600  1.0
  O  O15  1  0.93394600  0.97837700  0.66611900  1.0
  O  O16  1  0.56278400  0.76282500  0.07805600  1.0
  O  O17  1  0.55338400  0.26836200  0.57435500  1.0
  O  O18  1  0.55933800  0.02002800  0.32710100  1.0
  O  O19  1  0.44066200  0.02002800  0.82710100  1.0
  O  O20  1  0.44661600  0.26836200  0.07435500  1.0
  O  O21  1  0.43721600  0.76282500  0.57805600  1.0
  F  F22  1  0.55151100  0.52432600  0.82746500  1.0
  F  F23  1  0.44848900  0.52432600  0.32746500  1.0

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