Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779615 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779615

Elements

Sites

Density

4.4785

g/cm³

Volume

332.38

Å³

Cell a

4.6669

Cell b

4.6771

Cell c

15.2334

α Angle

90.10

β Angle

90.01

γ Angle

91.57

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
26.62	3.3486	100.0	(1,-1,0)
27.38	3.2579	98.1	(1,1,0)
35.13	2.5546	27.5	(0,1,-5)
35.18	2.5512	26.9	(1,0,-5)
35.19	2.5505	26.5	(1,0,5)
35.19	2.5505	24.6	(0,1,5)
38.51	2.3377	8.8	(0,2,0)
38.60	2.3326	9.5	(2,0,0)
39.99	2.2547	7.9	(1,-1,5)
40.03	2.2524	8.4	(1,-1,-5)
40.51	2.2268	7.4	(1,1,-5)
40.57	2.2237	7.6	(1,1,5)
42.79	2.1133	2.9	(1,-2,0)
42.85	2.1105	2.7	(2,-1,0)
43.23	2.0929	1.0	(1,-2,-1)
43.79	2.0673	2.3	(1,2,0)
43.85	2.0647	2.2	(2,1,0)
52.68	1.7377	15.4	(1,-2,5)
52.75	1.7353	15.3	(2,-1,5)
52.75	1.7353	13.4	(1,-2,-5)
52.78	1.7345	14.5	(2,-1,-5)
53.53	1.7120	14.5	(1,2,-5)
53.59	1.7100	14.5	(2,1,-5)
53.62	1.7094	13.1	(1,2,5)

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Energy Properties

Formation Energy/atom

-1.72696

eV/atom

Energy/atom

-7.24226

eV/atom

Energy above Hull

0.1173

eV/atom

Uncorrected Energy

-6.0773

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

3.2642

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138410

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)

aaadruzt aaadzcbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779615

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779615, 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   4.66686700
_cell_length_b   4.67708600
_cell_length_c   15.23342962
_cell_angle_alpha   90.09953096
_cell_angle_beta   90.01374338
_cell_angle_gamma   91.57366513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.37929959
_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  0.00111400  0.00513800  0.99947900  1.0
  Fe  Fe1  1  0.98067200  0.96874700  0.79542100  1.0
  Fe  Fe2  1  0.01456300  0.03602700  0.60604800  1.0
  Fe  Fe3  1  0.98158700  0.01138800  0.40003900  1.0
  Fe  Fe4  1  0.98565300  0.01470000  0.19924400  1.0
  Fe  Fe5  1  0.47765700  0.53587300  0.90692100  1.0
  Fe  Fe6  1  0.51388800  0.46987800  0.49369000  1.0
  Fe  Fe7  1  0.49833400  0.50253800  0.70081700  1.0
  Fe  Fe8  1  0.51639300  0.48304400  0.29815900  1.0
  Fe  Fe9  1  0.52123900  0.47912500  0.10053000  1.0
  O  O10  1  0.79730900  0.20195500  0.70347800  1.0
  O  O11  1  0.82212700  0.19204300  0.50190500  1.0
  O  O12  1  0.80913800  0.18538800  0.29802100  1.0
  O  O13  1  0.81790700  0.18506900  0.09649800  1.0
  O  O14  1  0.30260700  0.30791200  0.00291000  1.0
  O  O15  1  0.32440600  0.31986500  0.60045000  1.0
  O  O16  1  0.30792700  0.29778600  0.39438700  1.0
  O  O17  1  0.31135200  0.30353300  0.19883800  1.0
  O  O18  1  0.69776300  0.69930300  0.00412800  1.0
  O  O19  1  0.66858400  0.68696900  0.80154600  1.0
  O  O20  1  0.69671000  0.68735700  0.39622900  1.0
  O  O21  1  0.69737300  0.68762700  0.19908600  1.0
  O  O22  1  0.17264700  0.82005800  0.90212100  1.0
  O  O23  1  0.19772700  0.80320100  0.69920300  1.0
  F  F24  1  0.78699900  0.20207800  0.89935700  1.0
  F  F25  1  0.28208800  0.30368900  0.80526100  1.0
  F  F26  1  0.70938200  0.70379300  0.59687900  1.0
  F  F27  1  0.20736700  0.80373100  0.49958600  1.0
  F  F28  1  0.20336900  0.80156500  0.10179500  1.0
  F  F29  1  0.19611800  0.80061900  0.29797500  1.0

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