Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779538 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779538

Elements

Sites

Density

4.4763

g/cm³

Volume

332.54

Å³

Cell a

4.6860

Cell b

4.6889

Cell c

15.1537

α Angle

90.02

β Angle

90.20

γ Angle

92.85

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
26.24	3.3960	100.0	(1,-1,0)
27.61	3.2310	95.7	(1,1,0)
35.22	2.5480	25.4	(1,0,-5)
35.27	2.5450	25.4	(0,1,-5)
35.28	2.5438	24.4	(0,1,5)
35.34	2.5398	24.8	(1,0,5)
38.45	2.3415	9.1	(0,2,0)
38.47	2.3401	9.4	(2,0,0)
39.82	2.2637	7.9	(1,-1,-5)
39.91	2.2588	7.6	(1,-1,5)
40.76	2.2136	7.0	(1,1,-5)
40.88	2.2074	7.2	(1,1,5)
42.29	2.1371	2.5	(1,-2,0)
42.31	2.1362	2.4	(2,-1,0)
44.01	2.0577	1.1	(2,-1,-2)
44.01	2.0574	1.2	(1,-2,-2)
44.10	2.0536	2.6	(1,2,0)
44.12	2.0528	2.4	(2,1,0)
52.32	1.7485	14.8	(2,-1,-5)
52.36	1.7475	14.3	(1,-2,-5)
52.42	1.7456	15.0	(1,-2,5)
52.48	1.7436	15.0	(2,-1,5)
53.86	1.7023	13.6	(2,1,-5)
53.88	1.7017	13.5	(1,2,-5)

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Energy Properties

Formation Energy/atom

-1.72877

eV/atom

Energy/atom

-7.24408

eV/atom

Energy above Hull

0.1155

eV/atom

Uncorrected Energy

-6.0791

eV/atom

Volume/atom

11.08

Å³

c/a Ratio

3.2338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138330

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)

aaadrxsc aaadzfix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779538

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779538, 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   4.68601300
_cell_length_b   4.68888012
_cell_length_c   15.15364873
_cell_angle_alpha   90.02055540
_cell_angle_beta   90.20134942
_cell_angle_gamma   92.85284380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.54354185
_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  0.00457000  0.99710300  0.99834500  1.0
  Fe  Fe1  1  0.00322600  0.00341300  0.79948900  1.0
  Fe  Fe2  1  0.98446400  0.97124300  0.59653400  1.0
  Fe  Fe3  1  0.00539900  0.00237400  0.40929900  1.0
  Fe  Fe4  1  0.00748700  0.99463600  0.19634300  1.0
  Fe  Fe5  1  0.53147400  0.46975300  0.90125000  1.0
  Fe  Fe6  1  0.51225100  0.50451600  0.49501100  1.0
  Fe  Fe7  1  0.47593300  0.53824000  0.70505900  1.0
  Fe  Fe8  1  0.50458800  0.49903600  0.29862100  1.0
  Fe  Fe9  1  0.47541300  0.52601300  0.10011700  1.0
  O  O10  1  0.17616900  0.81781300  0.70175100  1.0
  O  O11  1  0.19743200  0.79679400  0.50085600  1.0
  O  O12  1  0.18218500  0.81896300  0.09723200  1.0
  O  O13  1  0.69768800  0.68942600  0.99985300  1.0
  O  O14  1  0.70146300  0.69317100  0.80392100  1.0
  O  O15  1  0.67396000  0.68521900  0.60157200  1.0
  O  O16  1  0.70249400  0.69400900  0.39206600  1.0
  O  O17  1  0.68965500  0.69756500  0.20103400  1.0
  O  O18  1  0.31151400  0.30375100  0.99992300  1.0
  O  O19  1  0.31141500  0.30613200  0.80219200  1.0
  O  O20  1  0.31406100  0.30614900  0.39460500  1.0
  O  O21  1  0.30515900  0.31272900  0.20118700  1.0
  O  O22  1  0.82634400  0.17840800  0.90034200  1.0
  O  O23  1  0.80254700  0.19198800  0.50207100  1.0
  F  F24  1  0.20884500  0.79669200  0.90001100  1.0
  F  F25  1  0.19506200  0.81159200  0.29926200  1.0
  F  F26  1  0.29022200  0.30163500  0.60372700  1.0
  F  F27  1  0.79338700  0.20001500  0.69963100  1.0
  F  F28  1  0.79953000  0.20150500  0.10035800  1.0
  F  F29  1  0.81606300  0.19011800  0.29834300  1.0

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