Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779526 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779526

Elements

Sites

Density

4.4877

g/cm³

Volume

331.70

Å³

Cell a

4.6625

Cell b

4.6625

Cell c

15.2631

α Angle

89.97

β Angle

89.97

γ Angle

91.42

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
19.04	4.6611	1.8	(1,0,0)
26.71	3.3376	100.0	(1,-1,0)
27.39	3.2557	98.8	(1,1,0)
35.13	2.5543	51.7	(1,0,5)
35.15	2.5531	55.2	(1,0,-5)
38.63	2.3305	18.2	(2,0,0)
40.03	2.2526	17.4	(1,-1,5)
40.50	2.2276	7.7	(1,1,5)
40.52	2.2261	7.5	(1,1,-5)
42.96	2.1055	9.1	(2,-1,0)
43.86	2.0641	4.5	(2,1,0)
52.81	1.7334	28.9	(2,-1,5)
52.83	1.7330	30.3	(2,-1,-5)
53.58	1.7104	27.5	(2,1,5)
53.61	1.7094	29.2	(2,1,-5)
55.03	1.6688	16.5	(2,-2,0)
56.53	1.6278	15.8	(2,2,0)
59.50	1.5537	1.2	(3,0,0)
60.67	1.5263	17.0	(0,0,10)
62.55	1.4851	8.6	(3,-1,0)
63.54	1.4643	1.8	(2,-2,5)
63.59	1.4631	8.3	(3,1,0)
67.48	1.3881	10.9	(1,-1,10)
67.65	1.3849	19.2	(3,0,5)

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Energy Properties

Formation Energy/atom

-1.72419

eV/atom

Energy/atom

-7.23949

eV/atom

Energy above Hull

0.1201

eV/atom

Uncorrected Energy

-6.0745

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

3.2736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0599

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138860

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

0.335

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaabzluc aaadytiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779526

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779526, 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   4.66250841
_cell_length_b   4.66250841
_cell_length_c   15.26308644
_cell_angle_alpha   89.97313512
_cell_angle_beta   89.97313512
_cell_angle_gamma   91.42331972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   331.70155340
_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  0.03684300  0.01444200  0.90530200  1.0
  Fe  Fe1  1  0.98555800  0.96315700  0.09469800  1.0
  Fe  Fe2  1  0.02021500  0.98549700  0.29970300  1.0
  Fe  Fe3  1  0.01737700  0.98262300  0.50000000  1.0
  Fe  Fe4  1  0.01450300  0.97978500  0.70029700  1.0
  Fe  Fe5  1  0.50904800  0.49095200  0.00000000  1.0
  Fe  Fe6  1  0.48646500  0.51390300  0.40140600  1.0
  Fe  Fe7  1  0.48660800  0.52776800  0.20690400  1.0
  Fe  Fe8  1  0.48609700  0.51353500  0.59859400  1.0
  Fe  Fe9  1  0.47223200  0.51339200  0.79309600  1.0
  O  O10  1  0.20808300  0.79191700  0.00000000  1.0
  O  O11  1  0.18010400  0.80400700  0.19839300  1.0
  O  O12  1  0.19420300  0.81223600  0.40036100  1.0
  O  O13  1  0.18776400  0.80579700  0.59963900  1.0
  O  O14  1  0.19599300  0.81989600  0.80160700  1.0
  O  O15  1  0.67951700  0.67383600  0.09983700  1.0
  O  O16  1  0.69658900  0.69975500  0.30476400  1.0
  O  O17  1  0.69349600  0.69141500  0.50020900  1.0
  O  O18  1  0.69205600  0.69604700  0.69685400  1.0
  O  O19  1  0.32616400  0.32048300  0.90016300  1.0
  O  O20  1  0.30395300  0.30794400  0.30314600  1.0
  O  O21  1  0.30858500  0.30650400  0.49979100  1.0
  O  O22  1  0.30024500  0.30341100  0.69523600  1.0
  O  O23  1  0.80687200  0.19312800  0.00000000  1.0
  F  F24  1  0.70770300  0.70588600  0.89569000  1.0
  F  F25  1  0.29411400  0.29229700  0.10431000  1.0
  F  F26  1  0.80590600  0.19737000  0.40088400  1.0
  F  F27  1  0.79393900  0.19286200  0.20045000  1.0
  F  F28  1  0.80713800  0.20606100  0.79955000  1.0
  F  F29  1  0.80263000  0.19409400  0.59911600  1.0

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