Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779163 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779163

Elements

Sites

Density

4.4863

g/cm³

Volume

331.80

Å³

Cell a

4.6699

Cell b

4.6747

Cell c

15.2170

α Angle

89.61

β Angle

89.92

γ Angle

87.26

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
26.35	3.3819	100.0	(1,1,0)
27.67	3.2237	96.5	(1,-1,0)
35.09	2.5575	26.7	(0,1,5)
35.19	2.5500	25.8	(1,0,5)
35.23	2.5477	25.8	(1,0,-5)
35.31	2.5417	24.6	(0,1,-5)
38.56	2.3346	9.1	(0,2,0)
38.60	2.3323	9.5	(2,0,0)
39.73	2.2686	7.9	(1,1,5)
39.96	2.2559	7.8	(1,1,-5)
40.69	2.2174	7.2	(1,-1,-5)
40.86	2.2086	7.3	(1,-1,5)
42.46	2.1289	2.5	(1,2,0)
42.49	2.1276	2.5	(2,1,0)
42.85	2.1103	1.0	(1,2,1)
44.21	2.0488	2.5	(1,-2,0)
44.23	2.0476	2.5	(2,-1,0)
52.28	1.7499	15.4	(1,2,5)
52.37	1.7470	15.2	(2,1,5)
52.58	1.7405	15.0	(2,1,-5)
52.63	1.7391	14.4	(1,2,-5)
53.80	1.7039	14.0	(1,-2,-5)
53.92	1.7005	13.7	(2,-1,-5)
54.03	1.6972	13.7	(2,-1,5)

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Energy Properties

Formation Energy/atom

-1.72805

eV/atom

Energy/atom

-7.24335

eV/atom

Energy above Hull

0.1162

eV/atom

Uncorrected Energy

-6.0784

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

3.2585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.138650

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 (1)

aaadzfcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779163

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779163, 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   4.66987300
_cell_length_b   4.67468191
_cell_length_c   15.21695466
_cell_angle_alpha   89.60903658
_cell_angle_beta   89.92484540
_cell_angle_gamma   87.25550329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   331.79980977
_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  0.99726100  0.00387700  0.99079200  1.0
  Fe  Fe1  1  0.01732900  0.97317000  0.80439300  1.0
  Fe  Fe2  1  0.99952100  0.00651100  0.59991000  1.0
  Fe  Fe3  1  0.01319200  0.01457400  0.40112900  1.0
  Fe  Fe4  1  0.00397000  0.00586800  0.20363500  1.0
  Fe  Fe5  1  0.48985100  0.50619100  0.90540300  1.0
  Fe  Fe6  1  0.47561200  0.47783200  0.49847400  1.0
  Fe  Fe7  1  0.52429200  0.54020900  0.69461000  1.0
  Fe  Fe8  1  0.47589000  0.47713900  0.29952800  1.0
  Fe  Fe9  1  0.50014900  0.50353500  0.10086600  1.0
  O  O10  1  0.20025700  0.19535500  0.89864800  1.0
  O  O11  1  0.18010200  0.18600000  0.50278300  1.0
  O  O12  1  0.18498800  0.18616100  0.29946500  1.0
  O  O13  1  0.30261700  0.69844300  0.00837900  1.0
  O  O14  1  0.32821700  0.68680500  0.79892800  1.0
  O  O15  1  0.30182500  0.69990100  0.59620300  1.0
  O  O16  1  0.29735700  0.68550700  0.39950900  1.0
  O  O17  1  0.30625300  0.69138300  0.19902200  1.0
  O  O18  1  0.69004500  0.30969700  0.00567600  1.0
  O  O19  1  0.69494500  0.30962300  0.59775800  1.0
  O  O20  1  0.68364200  0.29896900  0.39950900  1.0
  O  O21  1  0.68901000  0.30808600  0.19881100  1.0
  O  O22  1  0.80424300  0.79826600  0.90019600  1.0
  O  O23  1  0.82625800  0.82161200  0.69759700  1.0
  F  F24  1  0.21120800  0.20329400  0.70098600  1.0
  F  F25  1  0.18924200  0.19678300  0.10100700  1.0
  F  F26  1  0.71257800  0.30296800  0.79620200  1.0
  F  F27  1  0.79559800  0.80068900  0.49785800  1.0
  F  F28  1  0.80734500  0.81348100  0.10264400  1.0
  F  F29  1  0.79720400  0.79807000  0.30007700  1.0

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