Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779595 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779595

Elements

Sites

Density

4.5108

g/cm³

Volume

330.00

Å³

Cell a

4.6551

Cell b

4.6634

Cell c

15.2065

α Angle

90.00

β Angle

90.03

γ Angle

91.48

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
26.72	3.3369	100.0	(1,-1,0)
27.43	3.2517	98.3	(1,1,0)
35.23	2.5473	24.9	(0,1,-5)
35.24	2.5471	27.8	(0,1,5)
35.24	2.5465	26.7	(1,0,-5)
35.26	2.5452	26.7	(1,0,5)
38.63	2.3309	8.8	(0,2,0)
38.70	2.3268	9.5	(2,0,0)
40.11	2.2482	7.7	(1,-1,-5)
40.12	2.2474	8.1	(1,-1,5)
40.61	2.2217	7.6	(1,1,-5)
40.63	2.2207	7.4	(1,1,5)
42.95	2.1060	2.5	(1,-2,0)
42.99	2.1037	2.5	(2,-1,0)
43.37	2.0862	1.3	(1,-2,-1)
43.38	2.0861	1.5	(1,-2,1)
43.42	2.0840	1.0	(2,-1,-1)
43.43	2.0837	1.3	(2,-1,1)
43.89	2.0628	2.3	(1,2,0)
43.94	2.0607	2.2	(2,1,0)
45.65	1.9872	1.4	(0,2,-4)
52.87	1.7316	15.4	(1,-2,-5)
52.88	1.7313	13.6	(1,-2,5)
52.91	1.7305	15.3	(2,-1,-5)

Get direct link

Energy Properties

Formation Energy/atom

-1.72680

eV/atom

Energy/atom

-7.24210

eV/atom

Energy above Hull

0.1175

eV/atom

Uncorrected Energy

-6.0771

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

3.2667

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139410

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

0.337

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (1)

aaadyxvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779595

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779595, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe5O7F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65506600
_cell_length_b   4.66337849
_cell_length_c   15.20651034
_cell_angle_alpha   90.00352757
_cell_angle_beta   90.03151803
_cell_angle_gamma   91.48227690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   329.99750171
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.97974000  0.01239700  0.79986800  1.0
  Fe  Fe2  1  0.01645800  0.03237500  0.59472800  1.0
  Fe  Fe3  1  0.98354200  0.96762500  0.40527200  1.0
  Fe  Fe4  1  0.02026000  0.98760300  0.20013200  1.0
  Fe  Fe5  1  0.52028600  0.47875600  0.90130400  1.0
  Fe  Fe6  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe7  1  0.51338900  0.47000100  0.70650900  1.0
  Fe  Fe8  1  0.48661100  0.52999900  0.29349100  1.0
  Fe  Fe9  1  0.47971400  0.52124400  0.09869600  1.0
  O  O10  1  0.20039000  0.80113600  0.50216400  1.0
  O  O11  1  0.17891700  0.80777800  0.30199300  1.0
  O  O12  1  0.18625300  0.81958800  0.09567400  1.0
  O  O13  1  0.69369800  0.69242800  0.99980600  1.0
  O  O14  1  0.69959900  0.68597900  0.80302200  1.0
  O  O15  1  0.67554600  0.68212900  0.39975100  1.0
  O  O16  1  0.69141400  0.70587500  0.19498600  1.0
  O  O17  1  0.30630200  0.30757200  0.00019400  1.0
  O  O18  1  0.30858600  0.29412500  0.80501400  1.0
  O  O19  1  0.32445400  0.31787100  0.60024900  1.0
  O  O20  1  0.30040100  0.31402100  0.19697800  1.0
  O  O21  1  0.81374700  0.18041200  0.90432600  1.0
  O  O22  1  0.79961000  0.19886400  0.49783600  1.0
  O  O23  1  0.82108300  0.19222200  0.69800700  1.0
  F  F24  1  0.19955200  0.79691700  0.89859700  1.0
  F  F25  1  0.20677800  0.80256600  0.70006800  1.0
  F  F26  1  0.70968700  0.70301500  0.60392000  1.0
  F  F27  1  0.29031300  0.29698500  0.39608000  1.0
  F  F28  1  0.80044800  0.20308300  0.10140300  1.0
  F  F29  1  0.79322200  0.19743400  0.29993200  1.0

Get direct link