Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779334 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779334

Elements

Sites

Density

4.5019

g/cm³

Volume

330.65

Å³

Cell a

4.6605

Cell b

4.6707

Cell c

15.1963

α Angle

89.66

β Angle

89.79

γ Angle

88.40

Space Group

P-1

Point Group

-1

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
26.65	3.3447	100.0	(1,1,0)
27.42	3.2527	98.1	(1,-1,0)
35.14	2.5539	27.7	(0,1,5)
35.20	2.5496	26.9	(1,0,5)
35.32	2.5413	26.6	(1,0,-5)
35.33	2.5403	24.4	(0,1,-5)
38.57	2.3344	8.7	(0,2,0)
38.65	2.3293	9.4	(2,0,0)
39.95	2.2569	8.1	(1,1,5)
40.23	2.2418	8.4	(1,1,-5)
40.59	2.2224	7.4	(1,-1,-5)
40.66	2.2189	7.6	(1,-1,5)
42.75	2.1154	1.4	(0,2,-3)
42.84	2.1108	2.1	(1,2,0)
42.90	2.1079	1.9	(2,1,0)
43.86	2.0641	2.4	(1,-2,0)
43.92	2.0615	2.2	(2,-1,0)
44.47	2.0374	1.3	(1,2,2)
44.64	2.0301	1.2	(1,2,-2)
52.62	1.7393	15.2	(1,2,5)
52.70	1.7369	15.2	(2,1,5)
52.99	1.7281	13.1	(1,2,-5)
53.01	1.7274	14.3	(2,1,-5)
53.58	1.7104	14.5	(1,-2,-5)

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Energy Properties

Formation Energy/atom

-1.72823

eV/atom

Energy/atom

-7.24354

eV/atom

Energy above Hull

0.1160

eV/atom

Uncorrected Energy

-6.0785

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

3.2607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139130

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)

aaadrrhk aaadzaib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779334

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779334, 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   4.66050900
_cell_length_b   4.67069498
_cell_length_c   15.19630438
_cell_angle_alpha   89.66024188
_cell_angle_beta   89.78672820
_cell_angle_gamma   88.40090146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   330.65362584
_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  0.99840700  0.00531700  0.70077400  1.0
  Fe  Fe1  1  0.01771300  0.96859900  0.90522400  1.0
  Fe  Fe2  1  0.98228700  0.03140100  0.09477600  1.0
  Fe  Fe3  1  0.00159300  0.99468300  0.29922600  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe5  1  0.52143200  0.53701900  0.79344200  1.0
  Fe  Fe6  1  0.47856800  0.46298100  0.20655800  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe8  1  0.52639400  0.52507400  0.40080200  1.0
  Fe  Fe9  1  0.47360600  0.47492600  0.59919800  1.0
  O  O10  1  0.19997500  0.20001100  0.99820200  1.0
  O  O11  1  0.17321300  0.18241500  0.20160300  1.0
  O  O12  1  0.17791500  0.18078200  0.60012600  1.0
  O  O13  1  0.69245100  0.30411700  0.69770000  1.0
  O  O14  1  0.67073600  0.31469800  0.10075400  1.0
  O  O15  1  0.70266100  0.30398400  0.30412100  1.0
  O  O16  1  0.69427700  0.30674800  0.50016500  1.0
  O  O17  1  0.29733900  0.69601600  0.69587900  1.0
  O  O18  1  0.32926400  0.68530200  0.89924600  1.0
  O  O19  1  0.30754900  0.69588300  0.30230000  1.0
  O  O20  1  0.30572300  0.69325200  0.49983500  1.0
  O  O21  1  0.82678700  0.81758500  0.79839700  1.0
  O  O22  1  0.80002500  0.79998900  0.00179800  1.0
  O  O23  1  0.82208500  0.81921800  0.39987400  1.0
  F  F24  1  0.21269800  0.20024500  0.80129500  1.0
  F  F25  1  0.20722700  0.20222500  0.40042000  1.0
  F  F26  1  0.71479900  0.30149800  0.89573600  1.0
  F  F27  1  0.28520100  0.69850200  0.10426400  1.0
  F  F28  1  0.78730200  0.79975500  0.19870500  1.0
  F  F29  1  0.79277300  0.79777500  0.59958000  1.0

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