Fe5O7F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779063 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Fe5O7F3

MP-ID

mp-779063

Elements

Sites

Density

4.5098

g/cm³

Volume

330.07

Å³

Cell a

4.6568

Cell b

4.6566

Cell c

15.9142

α Angle

73.03

β Angle

90.00

γ Angle

90.00

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
27.08	3.2928	100.0	(1,1,1)
35.21	2.5490	12.6	(0,1,-4)
35.22	2.5481	27.1	(1,0,5)
35.23	2.5472	14.0	(0,1,6)
38.67	2.3284	4.8	(2,0,0)
38.67	2.3283	4.4	(0,2,2)
40.34	2.2360	8.0	(1,1,-4)
40.36	2.2347	7.8	(1,1,6)
43.45	2.0826	2.4	(2,1,1)
43.45	2.0825	2.4	(1,2,2)
53.28	1.7194	13.6	(1,2,-3)
53.29	1.7191	14.6	(2,1,-4)
53.31	1.7186	15.0	(2,1,6)
53.32	1.7183	15.1	(1,2,7)
55.84	1.6464	16.3	(2,2,2)
60.86	1.5221	8.5	(0,0,10)
63.14	1.4726	4.5	(3,1,1)
63.14	1.4726	4.1	(1,3,3)
67.74	1.3833	4.5	(0,3,-2)
67.76	1.3829	10.1	(3,0,5)
67.79	1.3824	5.1	(0,3,8)
67.81	1.3820	5.4	(1,1,-9)
67.85	1.3814	5.9	(1,1,11)
74.47	1.2741	1.5	(2,0,10)

Get direct link

Energy Properties

Formation Energy/atom

-1.72296

eV/atom

Energy/atom

-7.23827

eV/atom

Energy above Hull

0.1213

eV/atom

Uncorrected Energy

-6.0733

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

3.4174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139370

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

0.335

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (3)

aaabzluy aaadrurz aaadzezk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779063

Reference Citation

The crystal structure and related material properties of Fe5O7F3 were obtained from the Materials Project database (MP-ID: mp-779063, 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   4.65677700
_cell_length_b   4.65662800
_cell_length_c   15.91422520
_cell_angle_alpha   73.03147535
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5O7F3
_chemical_formula_sum   'Fe10 O14 F6'
_cell_volume   330.07426960
_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  0.25087100  0.99626600  0.99934300  1.0
  Fe  Fe1  1  0.23589700  0.23305400  0.79431200  1.0
  Fe  Fe2  1  0.23040600  0.41934600  0.60035500  1.0
  Fe  Fe3  1  0.26957900  0.55890900  0.40633500  1.0
  Fe  Fe4  1  0.23236600  0.78694500  0.20076600  1.0
  Fe  Fe5  1  0.73042100  0.55890900  0.90633500  1.0
  Fe  Fe6  1  0.74912900  0.99626600  0.49934300  1.0
  Fe  Fe7  1  0.76763400  0.78694500  0.70076600  1.0
  Fe  Fe8  1  0.76410300  0.23305400  0.29431200  1.0
  Fe  Fe9  1  0.76959400  0.41934600  0.10035500  1.0
  O  O10  1  0.04853700  0.11437300  0.69783400  1.0
  O  O11  1  0.05153000  0.29715600  0.50303600  1.0
  O  O12  1  0.07357700  0.50524700  0.30333000  1.0
  O  O13  1  0.06553000  0.71986100  0.09620900  1.0
  O  O14  1  0.55248600  0.69076700  0.00122800  1.0
  O  O15  1  0.57386900  0.27824400  0.40089100  1.0
  O  O16  1  0.55981100  0.50829500  0.19622700  1.0
  O  O17  1  0.94847000  0.29715600  0.00303600  1.0
  O  O18  1  0.92642300  0.50524700  0.80333000  1.0
  O  O19  1  0.93447000  0.71986100  0.59620900  1.0
  O  O20  1  0.95146300  0.11437300  0.19783400  1.0
  O  O21  1  0.42613100  0.27824400  0.90089100  1.0
  O  O22  1  0.44751400  0.69076700  0.50122800  1.0
  O  O23  1  0.44018900  0.50829500  0.69622700  1.0
  F  F24  1  0.04039200  0.89730400  0.89747300  1.0
  F  F25  1  0.54097600  0.89443700  0.80177400  1.0
  F  F26  1  0.54715400  0.09979600  0.60088600  1.0
  F  F27  1  0.95960800  0.89730400  0.39747300  1.0
  F  F28  1  0.45284600  0.09979600  0.10088600  1.0
  F  F29  1  0.45902400  0.89443700  0.30177400  1.0

Get direct link