Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781077 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-781077

Elements

Sites

Density

4.4869

g/cm³

Volume

331.75

Å³

Cell a

4.6687

Cell b

4.6687

Cell c

15.2270

α Angle

89.91

β Angle

89.91

γ Angle

88.35

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
26.62	3.3485	100.0	(1,1,0)
27.42	3.2533	98.3	(1,-1,0)
35.16	2.5522	51.5	(1,0,5)
35.21	2.5486	53.7	(1,0,-5)
38.59	2.3334	18.1	(2,0,0)
39.97	2.2555	8.6	(1,1,5)
40.07	2.2505	8.0	(1,1,-5)
40.58	2.2233	15.0	(1,-1,5)
42.62	2.1213	1.4	(2,0,3)
42.83	2.1115	4.0	(2,1,0)
43.88	2.0633	5.9	(2,-1,0)
44.50	2.0358	2.3	(2,1,2)
44.55	2.0336	2.2	(2,1,-2)
46.55	1.9510	1.2	(2,1,3)
46.62	1.9481	1.3	(2,1,-3)
52.70	1.7369	27.8	(2,1,5)
52.81	1.7335	29.8	(2,1,-5)
53.64	1.7087	27.8	(2,-1,5)
53.67	1.7077	28.7	(2,-1,-5)
54.83	1.6743	15.7	(2,2,0)
56.58	1.6266	16.0	(2,-2,0)
60.83	1.5227	16.8	(0,0,10)
62.38	1.4887	8.0	(3,1,0)
63.59	1.4631	8.3	(3,-1,0)

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Energy Properties

Formation Energy/atom

-1.72736

eV/atom

Energy/atom

-7.24266

eV/atom

Energy above Hull

0.1169

eV/atom

Uncorrected Energy

-6.0777

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

3.2615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138670

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 (3)

aaabzlwk aaadrwwf aaadzdpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781077

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-781077, 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   4.66866106
_cell_length_b   4.66866106
_cell_length_c   15.22698520
_cell_angle_alpha   89.90916062
_cell_angle_beta   89.90916062
_cell_angle_gamma   88.34596707
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   331.75430280
_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  0.03815200  0.01975900  0.70699400  1.0
  Fe  Fe1  1  0.97344800  0.97069400  0.90141000  1.0
  Fe  Fe2  1  0.02930600  0.02655200  0.09859000  1.0
  Fe  Fe3  1  0.98024100  0.96184800  0.29300600  1.0
  Fe  Fe4  1  0.01646900  0.98353100  0.50000000  1.0
  Fe  Fe5  1  0.50511000  0.49610100  0.79972800  1.0
  Fe  Fe6  1  0.50389900  0.49489000  0.20027200  1.0
  Fe  Fe7  1  0.50139400  0.49860600  0.00000000  1.0
  Fe  Fe8  1  0.48785200  0.52507300  0.40482800  1.0
  Fe  Fe9  1  0.47492700  0.51214800  0.59517200  1.0
  O  O10  1  0.19447400  0.79515000  0.80488700  1.0
  O  O11  1  0.19397900  0.80602100  0.00000000  1.0
  O  O12  1  0.20485000  0.80552600  0.19511300  1.0
  O  O13  1  0.17596200  0.80475400  0.39570000  1.0
  O  O14  1  0.19524600  0.82403800  0.60430000  1.0
  O  O15  1  0.68016100  0.67409200  0.90072200  1.0
  O  O16  1  0.67786800  0.67913700  0.29856000  1.0
  O  O17  1  0.69365600  0.70414100  0.50171400  1.0
  O  O18  1  0.32086300  0.32213200  0.70144000  1.0
  O  O19  1  0.32590800  0.31983900  0.09927800  1.0
  O  O20  1  0.29585900  0.30634400  0.49828600  1.0
  O  O21  1  0.80631500  0.18797700  0.80266100  1.0
  O  O22  1  0.81202300  0.19368500  0.19733900  1.0
  O  O23  1  0.80872300  0.19127700  0.00000000  1.0
  F  F24  1  0.70569700  0.70660600  0.69925600  1.0
  F  F25  1  0.70802900  0.70158600  0.09922200  1.0
  F  F26  1  0.29841400  0.29197100  0.90077800  1.0
  F  F27  1  0.29339400  0.29430300  0.30074400  1.0
  F  F28  1  0.80563500  0.20785400  0.60262400  1.0
  F  F29  1  0.79214600  0.19436500  0.39737600  1.0

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