Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778990 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-778990

Elements

Sites

Density

4.4629

g/cm³

Volume

333.54

Å³

Cell a

15.2093

Cell b

4.6812

Cell c

4.6867

α Angle

88.33

β Angle

90.00

γ Angle

90.00

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
19.83	4.4771	1.4	(1,0,1)
26.53	3.3598	100.0	(0,1,1)
27.33	3.2636	97.7	(0,1,-1)
35.18	2.5512	51.3	(5,0,1)
35.19	2.5503	52.4	(5,1,0)
38.43	2.3424	8.8	(0,0,2)
38.48	2.3396	9.4	(0,2,0)
39.98	2.2550	16.2	(5,1,1)
40.54	2.2252	14.9	(5,1,-1)
42.66	2.1194	2.2	(0,1,2)
42.69	2.1179	2.1	(0,2,1)
43.09	2.0991	1.7	(1,1,2)
43.13	2.0976	1.1	(1,2,1)
43.72	2.0706	3.0	(0,1,-2)
43.75	2.0692	2.8	(0,2,-1)
44.14	2.0517	1.0	(1,1,-2)
44.37	2.0416	1.2	(2,1,2)
44.40	2.0402	1.5	(2,2,1)
45.48	1.9943	1.4	(4,0,2)
52.63	1.7389	28.4	(5,1,2)
52.66	1.7381	29.3	(5,2,1)
53.54	1.7117	27.5	(5,1,-2)
53.56	1.7109	28.4	(5,2,-1)
54.63	1.6799	15.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.72705

eV/atom

Energy/atom

-7.24235

eV/atom

Energy above Hull

0.1172

eV/atom

Uncorrected Energy

-6.0774

eV/atom

Volume/atom

11.12

Å³

c/a Ratio

0.3082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.137920

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)

aaadrvwg aaadzfed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778990

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-778990, 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   15.20929400
_cell_length_b   4.68123900
_cell_length_c   4.68667119
_cell_angle_alpha   88.33480726
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   333.54229491
_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  0.20686900  0.01950500  0.03782800  1.0
  Fe  Fe1  1  0.40092500  0.97387600  0.97866500  1.0
  Fe  Fe2  1  0.59907500  0.97387600  0.97866500  1.0
  Fe  Fe3  1  0.79313100  0.01950500  0.03782800  1.0
  Fe  Fe4  1  0.00000000  0.97869400  0.01030600  1.0
  Fe  Fe5  1  0.29947100  0.49510100  0.50571700  1.0
  Fe  Fe6  1  0.70052900  0.49510100  0.50571700  1.0
  Fe  Fe7  1  0.50000000  0.51011700  0.51488200  1.0
  Fe  Fe8  1  0.90519100  0.51316200  0.47268100  1.0
  Fe  Fe9  1  0.09480900  0.51316200  0.47268100  1.0
  O  O10  1  0.30404300  0.79927500  0.19827200  1.0
  O  O11  1  0.50000000  0.79425600  0.18449600  1.0
  O  O12  1  0.69595700  0.79927500  0.19827200  1.0
  O  O13  1  0.89588700  0.82063800  0.18843600  1.0
  O  O14  1  0.10411300  0.82063800  0.18843600  1.0
  O  O15  1  0.20216300  0.32126200  0.32175400  1.0
  O  O16  1  0.79783700  0.32126200  0.32175400  1.0
  O  O17  1  0.00000000  0.30687500  0.29013000  1.0
  O  O18  1  0.39771700  0.67611300  0.68374700  1.0
  O  O19  1  0.60228300  0.67611300  0.68374700  1.0
  O  O20  1  0.00000000  0.70074100  0.69046300  1.0
  O  O21  1  0.30224000  0.19118200  0.81093200  1.0
  O  O22  1  0.69776000  0.19118200  0.81093200  1.0
  O  O23  1  0.50000000  0.18002600  0.79997200  1.0
  F  F24  1  0.40163500  0.29211700  0.30198300  1.0
  F  F25  1  0.59836500  0.29211700  0.30198300  1.0
  F  F26  1  0.19915600  0.70602500  0.70336600  1.0
  F  F27  1  0.80084400  0.70602500  0.70336600  1.0
  F  F28  1  0.10316800  0.20639000  0.80149600  1.0
  F  F29  1  0.89683200  0.20639000  0.80149600  1.0

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