Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778809 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-778809

Elements

Sites

Density

4.4861

g/cm³

Volume

331.82

Å³

Cell a

4.6579

Cell b

4.6637

Cell c

15.2814

α Angle

89.82

β Angle

89.71

γ Angle

88.40

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
26.68	3.3413	100.0	(1,1,0)
27.45	3.2493	97.9	(1,-1,0)
35.04	2.5608	26.3	(1,0,5)
35.06	2.5595	26.3	(0,1,5)
35.16	2.5524	27.1	(0,1,-5)
35.21	2.5491	27.2	(1,0,-5)
38.63	2.3309	9.1	(0,2,0)
38.68	2.3280	9.1	(2,0,0)
39.86	2.2617	8.7	(1,1,5)
40.10	2.2487	7.9	(1,1,-5)
40.49	2.2277	7.7	(1,-1,5)
40.55	2.2247	7.5	(1,-1,-5)
42.90	2.1080	2.6	(1,2,0)
42.94	2.1064	2.9	(2,1,0)
43.92	2.0614	2.7	(1,-2,0)
43.96	2.0599	3.0	(2,-1,0)
52.62	1.7394	14.2	(1,2,5)
52.63	1.7392	14.2	(2,1,5)
52.89	1.7312	15.3	(1,2,-5)
52.94	1.7296	15.3	(2,1,-5)
53.58	1.7106	14.0	(2,-1,5)
53.62	1.7094	14.0	(1,-2,-5)
53.64	1.7086	14.3	(1,-2,5)
53.74	1.7057	14.4	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-1.72561

eV/atom

Energy/atom

-7.24091

eV/atom

Energy above Hull

0.1187

eV/atom

Uncorrected Energy

-6.0759

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

3.2808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138650

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

0.336

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaadrngr aaadzclw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778809

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-778809, 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   4.65786800
_cell_length_b   4.66366964
_cell_length_c   15.28141223
_cell_angle_alpha   89.81745224
_cell_angle_beta   89.70879586
_cell_angle_gamma   88.39852883
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   331.81892676
_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  0.99791700  0.00604600  0.00008200  1.0
  Fe  Fe1  1  0.01366200  0.97706600  0.79648200  1.0
  Fe  Fe2  1  0.02665000  0.98968300  0.60550500  1.0
  Fe  Fe3  1  0.01130300  0.02059300  0.39994300  1.0
  Fe  Fe4  1  0.01248900  0.01575800  0.19980100  1.0
  Fe  Fe5  1  0.52252200  0.53994400  0.90703400  1.0
  Fe  Fe6  1  0.46936500  0.48760300  0.49333100  1.0
  Fe  Fe7  1  0.48455000  0.51722600  0.70057400  1.0
  Fe  Fe8  1  0.48254500  0.48649300  0.29821100  1.0
  Fe  Fe9  1  0.47614200  0.47937100  0.10030900  1.0
  O  O10  1  0.20482000  0.19513700  0.70266300  1.0
  O  O11  1  0.18755400  0.18335700  0.50200100  1.0
  O  O12  1  0.18454500  0.19282400  0.29785200  1.0
  O  O13  1  0.18076500  0.18719800  0.09643900  1.0
  O  O14  1  0.29999400  0.70328500  0.00427700  1.0
  O  O15  1  0.32506600  0.69481300  0.80489900  1.0
  O  O16  1  0.30887900  0.68046000  0.59619700  1.0
  O  O17  1  0.29698500  0.69607900  0.39465300  1.0
  O  O18  1  0.30203700  0.69093000  0.19903100  1.0
  O  O19  1  0.69666400  0.30878600  0.00262600  1.0
  O  O20  1  0.68774400  0.30561700  0.39682100  1.0
  O  O21  1  0.68668800  0.30585300  0.19918200  1.0
  O  O22  1  0.82414000  0.82312800  0.90307700  1.0
  O  O23  1  0.80828800  0.79824900  0.69890600  1.0
  F  F24  1  0.20725300  0.20696100  0.90078300  1.0
  F  F25  1  0.70926700  0.30670400  0.80318900  1.0
  F  F26  1  0.69893100  0.29503000  0.59748700  1.0
  F  F27  1  0.79782400  0.79740500  0.49866100  1.0
  F  F28  1  0.79624800  0.80325700  0.10114600  1.0
  F  F29  1  0.79916500  0.80514500  0.29884200  1.0

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