Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780121 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-780121

Elements

Sites

Density

4.3960

g/cm³

Volume

272.25

Å³

Cell a

9.9234

Cell b

9.9234

Cell c

4.7325

α Angle

88.41

β Angle

88.41

γ Angle

35.76

Space Group

C2/m

Point Group

2/m

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
9.37	9.4400	1.6	(1,1,0)
20.76	4.2795	3.8	(1,1,1)
21.25	4.1807	1.4	(1,1,-1)
26.28	3.3910	98.2	(2,2,1)
27.07	3.2936	100.0	(2,2,-1)
33.75	2.6559	1.9	(3,3,1)
35.03	2.5616	50.4	(1,-1,1)
35.05	2.5600	54.2	(3,1,0)
36.19	2.4821	3.9	(2,0,1)
38.04	2.3653	7.6	(0,0,2)
38.13	2.3600	9.0	(4,4,0)
39.55	2.2787	1.4	(1,1,-2)
39.77	2.2665	12.7	(3,1,1)
40.32	2.2367	16.2	(3,1,-1)
41.24	2.1890	1.3	(4,2,0)
42.24	2.1397	5.9	(2,2,2)
42.30	2.1368	4.4	(4,4,1)
43.28	2.0904	1.7	(2,2,-2)
43.34	2.0876	2.2	(4,4,-1)
43.87	2.0636	1.1	(2,1,-2)
45.29	2.0021	4.5	(4,2,1)
47.41	1.9177	2.2	(3,3,2)
49.51	1.8409	3.6	(2,0,2)
49.98	1.8249	2.7	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.22112

eV/atom

Energy/atom

-6.58476

eV/atom

Energy above Hull

0.7286

eV/atom

Uncorrected Energy

-5.4310

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

0.4769

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9434

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8807

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.186

Family

O-rich Multi-Component

Matrix Element

O · 0.417

Related Tasks

Related computation task IDs (3)

aaabumzk aaadrprc aaadwudb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780121

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-780121, 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_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92342509
_cell_length_b   9.92342509
_cell_length_c   4.73253315
_cell_angle_alpha   88.41067940
_cell_angle_beta   88.41067940
_cell_angle_gamma   35.76356812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   272.25360990
_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  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.74478600  0.25521400  0.00000000  1.0
  Fe  Fe2  1  0.25521400  0.74478600  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.63433400  0.63433400  0.52850200  1.0
  Fe  Fe5  1  0.36566600  0.36566600  0.47149800  1.0
  Fe  Fe6  1  0.12744400  0.12744400  0.56575300  1.0
  Fe  Fe7  1  0.87255600  0.87255600  0.43424700  1.0
  O  O8  1  0.07450400  0.57317600  0.28418400  1.0
  O  O9  1  0.57317600  0.07450400  0.28418400  1.0
  O  O10  1  0.70416800  0.70416800  0.19728200  1.0
  O  O11  1  0.95248600  0.95248600  0.17528500  1.0
  O  O12  1  0.45035900  0.45035900  0.18213500  1.0
  O  O13  1  0.04751400  0.04751400  0.82471500  1.0
  O  O14  1  0.54964100  0.54964100  0.81786500  1.0
  O  O15  1  0.29583200  0.29583200  0.80271800  1.0
  O  O16  1  0.42682400  0.92549600  0.71581600  1.0
  O  O17  1  0.92549600  0.42682400  0.71581600  1.0
  F  F18  1  0.82950700  0.32703400  0.32794900  1.0
  F  F19  1  0.32703400  0.82950700  0.32794900  1.0
  F  F20  1  0.19680300  0.19680300  0.21297100  1.0
  F  F21  1  0.80319700  0.80319700  0.78702900  1.0
  F  F22  1  0.67296600  0.17049300  0.67205100  1.0
  F  F23  1  0.17049300  0.67296600  0.67205100  1.0

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