Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779613 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779613

Elements

Sites

Density

4.4714

g/cm³

Volume

332.90

Å³

Cell a

4.6703

Cell b

4.6728

Cell c

15.2545

α Angle

90.05

β Angle

90.04

γ Angle

90.11

Space Group

Point Group

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
26.97	3.3064	100.0	(1,-1,0)
27.02	3.3002	99.5	(1,1,0)
35.11	2.5556	27.4	(0,1,-5)
35.12	2.5549	26.1	(1,0,-5)
35.14	2.5536	25.9	(0,1,5)
35.15	2.5535	27.4	(1,0,5)
38.53	2.3364	9.1	(0,2,0)
38.55	2.3352	9.3	(2,0,0)
40.22	2.2424	7.7	(1,-1,5)
40.22	2.2420	8.0	(1,-1,-5)
40.23	2.2414	8.1	(1,1,-5)
40.28	2.2391	8.0	(1,1,5)
43.27	2.0911	2.3	(1,-2,0)
43.28	2.0904	2.6	(2,-1,0)
43.34	2.0879	3.5	(1,2,0)
43.35	2.0873	3.7	(2,1,0)
53.08	1.7252	15.0	(1,-2,5)
53.10	1.7246	14.0	(2,-1,-5)
53.11	1.7244	13.9	(1,-2,-5)
53.11	1.7243	15.1	(2,-1,5)
53.13	1.7239	14.8	(1,2,-5)
53.14	1.7235	14.3	(2,1,-5)
53.18	1.7222	14.2	(1,2,5)
53.19	1.7219	14.8	(2,1,5)

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Energy Properties

Formation Energy/atom

-1.72162

eV/atom

Energy/atom

-7.23693

eV/atom

Energy above Hull

0.1226

eV/atom

Uncorrected Energy

-6.0719

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

3.2663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0274

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.467

Element Family

Metalloid-Nonmetal

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0438

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6778

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8594

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9501

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaadruao aaadyxnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779613

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779613, 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_Fe5O7F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67032000
_cell_length_b   4.67279635
_cell_length_c   15.25447277
_cell_angle_alpha   90.04948412
_cell_angle_beta   90.03633178
_cell_angle_gamma   90.10831870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.90450232
_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  0.01555900  0.95960000  0.99393300  1.0
  Fe  Fe1  1  0.97686300  0.01613300  0.80032600  1.0
  Fe  Fe2  1  0.96820000  0.01127200  0.60603200  1.0
  Fe  Fe3  1  0.98602700  0.97861000  0.39978400  1.0
  Fe  Fe4  1  0.98287400  0.98822400  0.19906600  1.0
  Fe  Fe5  1  0.49579300  0.49121700  0.90088900  1.0
  Fe  Fe6  1  0.52798800  0.51064100  0.49386900  1.0
  Fe  Fe7  1  0.50793500  0.47967500  0.69998300  1.0
  Fe  Fe8  1  0.51674000  0.51499000  0.29969800  1.0
  Fe  Fe9  1  0.51385100  0.52709300  0.10559700  1.0
  O  O10  1  0.79926700  0.79650600  0.89696400  1.0
  O  O11  1  0.79093100  0.80767000  0.70465900  1.0
  O  O12  1  0.81088600  0.81763500  0.50257900  1.0
  O  O13  1  0.81153900  0.81029600  0.29871400  1.0
  O  O14  1  0.82315200  0.80712700  0.09704900  1.0
  O  O15  1  0.67652000  0.30915500  0.80362700  1.0
  O  O16  1  0.68477000  0.31776900  0.59787800  1.0
  O  O17  1  0.70179000  0.30611600  0.39530300  1.0
  O  O18  1  0.69586900  0.30678300  0.20188500  1.0
  O  O19  1  0.32281700  0.67655200  0.99957400  1.0
  O  O20  1  0.31047800  0.69553300  0.39746100  1.0
  O  O21  1  0.30619800  0.69860900  0.20385100  1.0
  O  O22  1  0.19072700  0.18702700  0.89852700  1.0
  O  O23  1  0.18183500  0.19771600  0.70276300  1.0
  F  F24  1  0.70855300  0.29208300  0.00306500  1.0
  F  F25  1  0.29182800  0.69602900  0.79887800  1.0
  F  F26  1  0.29638800  0.70421000  0.59922400  1.0
  F  F27  1  0.19881600  0.20396200  0.50109900  1.0
  F  F28  1  0.20722500  0.19416200  0.09777900  1.0
  F  F29  1  0.19858000  0.19760400  0.29994200  1.0

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