Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779614 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779614

Elements

Sites

Density

4.4745

g/cm³

Volume

332.68

Å³

Cell a

4.6746

Cell b

4.6767

Cell c

15.2233

α Angle

89.97

β Angle

89.88

γ Angle

88.41

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
26.60	3.3517	100.0	(1,1,0)
27.36	3.2600	98.2	(1,-1,0)
35.15	2.5534	26.9	(1,0,5)
35.17	2.5518	25.6	(0,1,5)
35.18	2.5508	27.1	(0,1,-5)
35.22	2.5485	25.2	(1,0,-5)
38.51	2.3375	9.1	(0,2,0)
38.53	2.3364	9.1	(2,0,0)
39.97	2.2557	8.3	(1,1,5)
40.04	2.2516	8.3	(1,1,-5)
40.52	2.2264	7.4	(1,-1,5)
40.57	2.2239	7.5	(1,-1,-5)
42.77	2.1141	2.7	(1,2,0)
42.79	2.1135	2.8	(2,1,0)
43.78	2.0677	2.3	(1,-2,0)
43.79	2.0671	2.4	(2,-1,0)
52.67	1.7379	14.7	(2,1,5)
52.68	1.7376	14.2	(1,2,5)
52.75	1.7354	14.9	(1,2,-5)
52.78	1.7345	14.1	(2,1,-5)
53.54	1.7115	14.5	(2,-1,5)
53.56	1.7110	14.6	(1,-2,5)
53.59	1.7101	13.6	(1,-2,-5)
53.63	1.7089	13.5	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-1.72752

eV/atom

Energy/atom

-7.24282

eV/atom

Energy above Hull

0.1167

eV/atom

Uncorrected Energy

-6.0778

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

3.2566

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138290

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

0.338

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaadruxt aaadzbhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779614

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779614, 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   4.67456000
_cell_length_b   4.67674172
_cell_length_c   15.22328128
_cell_angle_alpha   89.97197935
_cell_angle_beta   89.87914392
_cell_angle_gamma   88.41086237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.67818541
_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  0.99597900  0.99632400  0.99967700  1.0
  Fe  Fe1  1  0.00164100  0.99474600  0.19995800  1.0
  Fe  Fe2  1  0.96735300  0.01554700  0.40546600  1.0
  Fe  Fe3  1  0.01499100  0.96702000  0.59462100  1.0
  Fe  Fe4  1  0.98044600  0.98771000  0.79993200  1.0
  Fe  Fe5  1  0.47048500  0.46967400  0.09882900  1.0
  Fe  Fe6  1  0.49350100  0.49360200  0.49998700  1.0
  Fe  Fe7  1  0.53543200  0.51807000  0.29299900  1.0
  Fe  Fe8  1  0.51404100  0.53096500  0.70655600  1.0
  Fe  Fe9  1  0.51849200  0.51980700  0.90103000  1.0
  O  O10  1  0.81611100  0.82282700  0.29882500  1.0
  O  O11  1  0.79595900  0.79593700  0.49983900  1.0
  O  O12  1  0.82084900  0.80953700  0.69842200  1.0
  O  O13  1  0.81245300  0.81769900  0.90357900  1.0
  O  O14  1  0.30153400  0.68732100  0.99958000  1.0
  O  O15  1  0.30217400  0.68963100  0.19767400  1.0
  O  O16  1  0.32071000  0.67736400  0.59999600  1.0
  O  O17  1  0.30899600  0.70494900  0.80502000  1.0
  O  O18  1  0.68647100  0.30169000  0.99947900  1.0
  O  O19  1  0.69280900  0.29457600  0.19616300  1.0
  O  O20  1  0.68000600  0.32429300  0.39970200  1.0
  O  O21  1  0.69988100  0.31410500  0.80340200  1.0
  O  O22  1  0.17515100  0.17124000  0.09902100  1.0
  O  O23  1  0.19419100  0.19396500  0.50029700  1.0
  F  F24  1  0.79431300  0.78863700  0.09928400  1.0
  F  F25  1  0.29813700  0.71033400  0.39628900  1.0
  F  F26  1  0.70639600  0.29411200  0.60356600  1.0
  F  F27  1  0.19687300  0.21054900  0.30157200  1.0
  F  F28  1  0.19731500  0.20161800  0.89953500  1.0
  F  F29  1  0.20730900  0.19614900  0.69969700  1.0

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