Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774308 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-774308

Elements

Sites

Density

4.4738

g/cm³

Volume

332.73

Å³

Cell a

4.6780

Cell b

4.6780

Cell c

15.2100

α Angle

89.92

β Angle

89.92

γ Angle

91.56

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
26.59	3.3526	100.0	(1,-1,0)
27.34	3.2625	98.6	(1,1,0)
35.17	2.5515	54.4	(1,0,5)
35.22	2.5483	50.9	(1,0,-5)
38.50	2.3381	18.0	(2,0,0)
40.02	2.2528	16.5	(1,-1,5)
40.51	2.2270	7.5	(1,1,5)
40.59	2.2228	7.6	(1,1,-5)
42.60	2.1221	1.0	(2,0,-3)
42.77	2.1145	4.1	(2,-1,0)
43.19	2.0945	1.3	(2,-1,1)
43.20	2.0941	1.4	(2,-1,-1)
43.76	2.0689	4.6	(2,1,0)
44.46	2.0375	1.4	(2,-1,2)
44.48	2.0369	1.3	(2,-1,-2)
45.45	1.9954	1.0	(2,1,-2)
45.57	1.9905	1.2	(2,0,-4)
52.70	1.7367	29.4	(2,-1,5)
52.74	1.7357	28.1	(2,-1,-5)
53.52	1.7122	29.3	(2,1,5)
53.62	1.7093	27.0	(2,1,-5)
54.76	1.6763	15.9	(2,-2,0)
56.41	1.6313	15.9	(2,2,0)
60.91	1.5210	16.7	(0,0,10)

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Energy Properties

Formation Energy/atom

-1.72795

eV/atom

Energy/atom

-7.24325

eV/atom

Energy above Hull

0.1163

eV/atom

Uncorrected Energy

-6.0783

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

3.2514

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

0.138260

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)

aaabzivs aaadzdgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774308

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-774308, 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   4.67802788
_cell_length_b   4.67802788
_cell_length_c   15.20995195
_cell_angle_alpha   89.92340030
_cell_angle_beta   89.92340030
_cell_angle_gamma   91.56055578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   332.72968265
_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  0.00397800  0.00612900  0.20087400  1.0
  Fe  Fe1  1  0.98243600  0.96869000  0.40597500  1.0
  Fe  Fe2  1  0.03131000  0.01756400  0.59402500  1.0
  Fe  Fe3  1  0.99387100  0.99602200  0.79912600  1.0
  Fe  Fe4  1  0.98981200  0.01018800  0.00000000  1.0
  Fe  Fe5  1  0.47969900  0.54053100  0.29346500  1.0
  Fe  Fe6  1  0.45946900  0.52030100  0.70653500  1.0
  Fe  Fe7  1  0.50589300  0.49410700  0.50000000  1.0
  Fe  Fe8  1  0.52305300  0.47500400  0.90124900  1.0
  Fe  Fe9  1  0.52499600  0.47694700  0.09875100  1.0
  O  O10  1  0.80385600  0.19614400  0.50000000  1.0
  O  O11  1  0.81577200  0.17861200  0.89751800  1.0
  O  O12  1  0.82138800  0.18422800  0.10248200  1.0
  O  O13  1  0.30731900  0.30835200  0.19799500  1.0
  O  O14  1  0.31764500  0.32355000  0.60006000  1.0
  O  O15  1  0.30133000  0.29792800  0.80390600  1.0
  O  O16  1  0.31951200  0.29561000  0.99992400  1.0
  O  O17  1  0.70207200  0.69867000  0.19609400  1.0
  O  O18  1  0.67645000  0.68235500  0.39994000  1.0
  O  O19  1  0.69164800  0.69268100  0.80200500  1.0
  O  O20  1  0.70439000  0.68048800  0.00007600  1.0
  O  O21  1  0.17374600  0.81816200  0.29895200  1.0
  O  O22  1  0.18183800  0.82625400  0.70104800  1.0
  O  O23  1  0.20257700  0.79742300  0.50000000  1.0
  F  F24  1  0.78630100  0.19810000  0.30335700  1.0
  F  F25  1  0.80190000  0.21369900  0.69664300  1.0
  F  F26  1  0.28846700  0.30032800  0.39629100  1.0
  F  F27  1  0.69967200  0.71153300  0.60370900  1.0
  F  F28  1  0.20808200  0.79848500  0.09835300  1.0
  F  F29  1  0.20151500  0.79191800  0.90164700  1.0

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