Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779047 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779047

Elements

Sites

Density

4.4805

g/cm³

Volume

332.23

Å³

Cell a

4.6663

Cell b

4.6663

Cell c

15.2632

α Angle

89.93

β Angle

89.93

γ Angle

88.50

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
19.90	4.4625	1.3	(1,0,1)
26.67	3.3425	100.0	(1,1,0)
27.39	3.2560	98.2	(1,-1,0)
35.11	2.5557	52.3	(1,0,5)
35.15	2.5529	54.9	(1,0,-5)
38.60	2.3323	18.2	(2,0,0)
39.96	2.2560	8.3	(1,1,5)
40.04	2.2521	7.8	(1,1,-5)
40.51	2.2270	15.2	(1,-1,5)
42.90	2.1083	4.7	(2,1,0)
43.31	2.0890	2.9	(2,1,1)
43.33	2.0880	2.4	(2,1,-1)
43.85	2.0646	5.6	(2,-1,0)
45.56	1.9911	1.8	(2,0,4)
52.72	1.7361	28.5	(2,1,5)
52.81	1.7335	30.7	(2,1,-5)
53.25	1.7202	1.2	(2,0,6)
53.57	1.7106	28.0	(2,-1,5)
53.60	1.7098	29.1	(2,-1,-5)
54.94	1.6713	16.4	(2,2,0)
56.53	1.6280	16.1	(2,-2,0)
60.67	1.5263	17.1	(0,0,10)
62.46	1.4868	8.5	(3,1,0)
63.57	1.4636	8.5	(3,-1,0)

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Energy Properties

Formation Energy/atom

-1.72598

eV/atom

Energy/atom

-7.24128

eV/atom

Energy above Hull

0.1183

eV/atom

Uncorrected Energy

-6.0763

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

3.2709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138460

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

0.337

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaabzluz aaadyvfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779047

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779047, 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_Fe5O7F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66629574
_cell_length_b   4.66629574
_cell_length_c   15.26319089
_cell_angle_alpha   89.92892878
_cell_angle_beta   89.92892878
_cell_angle_gamma   88.49819491
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.23088200
_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  0.03281400  0.01463700  0.70620000  1.0
  Fe  Fe1  1  0.02370600  0.01899300  0.90111100  1.0
  Fe  Fe2  1  0.98100700  0.97629400  0.09888900  1.0
  Fe  Fe3  1  0.98536300  0.96718600  0.29380000  1.0
  Fe  Fe4  1  0.01486800  0.98513200  0.50000000  1.0
  Fe  Fe5  1  0.49102000  0.48085500  0.79916400  1.0
  Fe  Fe6  1  0.51914500  0.50898000  0.20083600  1.0
  Fe  Fe7  1  0.50210000  0.49790000  0.00000000  1.0
  Fe  Fe8  1  0.48704000  0.52518500  0.40448200  1.0
  Fe  Fe9  1  0.47481500  0.51296000  0.59551800  1.0
  O  O10  1  0.20876200  0.80699100  0.80468300  1.0
  O  O11  1  0.19674200  0.80325800  0.00000000  1.0
  O  O12  1  0.19300900  0.79123800  0.19531700  1.0
  O  O13  1  0.17900100  0.80907200  0.39613000  1.0
  O  O14  1  0.19092800  0.82099900  0.60387000  1.0
  O  O15  1  0.68687900  0.67825300  0.09622600  1.0
  O  O16  1  0.68185500  0.68578800  0.30211200  1.0
  O  O17  1  0.69231500  0.70570800  0.50197000  1.0
  O  O18  1  0.31421200  0.31814500  0.69788800  1.0
  O  O19  1  0.32174700  0.31312100  0.90377400  1.0
  O  O20  1  0.29429200  0.30768500  0.49803000  1.0
  O  O21  1  0.81652500  0.19884000  0.80192900  1.0
  O  O22  1  0.80116000  0.18347500  0.19807100  1.0
  O  O23  1  0.80885100  0.19114900  0.00000000  1.0
  F  F24  1  0.70340500  0.70375200  0.69993700  1.0
  F  F25  1  0.70563900  0.69906600  0.89847800  1.0
  F  F26  1  0.30093400  0.29436100  0.10152200  1.0
  F  F27  1  0.29624800  0.29659500  0.30006300  1.0
  F  F28  1  0.80123600  0.20561700  0.60212100  1.0
  F  F29  1  0.79438300  0.19876400  0.39787900  1.0

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