Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850886 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-850886

Elements

Sites

Density

4.4201

g/cm³

Volume

270.77

Å³

Cell a

4.7114

Cell b

7.6560

Cell c

7.7525

α Angle

104.34

β Angle

91.27

γ Angle

91.09

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
22.11	4.0212	2.6	(1,-1,0)
22.62	3.9303	1.1	(1,1,0)
26.28	3.3916	100.0	(1,-1,-1)
27.19	3.2799	97.3	(1,1,1)
34.45	2.6037	1.8	(1,-1,-2)
34.87	2.5726	24.8	(0,1,-3)
35.09	2.5574	24.3	(1,2,-2)
35.15	2.5534	24.1	(1,-2,2)
35.30	2.5427	25.4	(0,3,-1)
38.06	2.3642	1.1	(0,2,-3)
38.11	2.3611	9.7	(0,2,2)
38.23	2.3544	7.1	(2,0,0)
39.59	2.2766	5.7	(1,1,-3)
39.81	2.2645	1.8	(2,0,-1)
40.02	2.2530	8.4	(1,-3,1)
40.28	2.2392	6.8	(1,-1,3)
40.34	2.2357	2.4	(1,0,-3)
40.47	2.2290	1.8	(2,0,1)
40.60	2.2219	8.2	(1,3,-1)
42.24	2.1395	3.9	(1,-2,-2)
42.32	2.1358	3.4	(2,-1,-1)
42.62	2.1214	1.9	(1,2,-3)
43.45	2.0829	2.5	(1,2,2)
43.52	2.0794	2.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.63925

eV/atom

Energy/atom

-7.00289

eV/atom

Energy above Hull

0.3104

eV/atom

Uncorrected Energy

-5.8491

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

1.6455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022160

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 (1)

aaadwtlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850886

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-850886, 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_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71137200
_cell_length_b   7.65594941
_cell_length_c   7.75252011
_cell_angle_alpha   104.34075065
_cell_angle_beta   91.26605378
_cell_angle_gamma   91.08726285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   270.76773519
_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  0.45132700  0.25857600  0.74227600  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.54867300  0.74142400  0.25772400  1.0
  Fe  Fe4  1  0.04545500  0.38333000  0.11953400  1.0
  Fe  Fe5  1  0.02019000  0.11591800  0.34746900  1.0
  Fe  Fe6  1  0.97981000  0.88408200  0.65253100  1.0
  Fe  Fe7  1  0.95454500  0.61667000  0.88046600  1.0
  O  O8  1  0.81224500  0.59033600  0.10377900  1.0
  O  O9  1  0.79417700  0.84932000  0.85957700  1.0
  O  O10  1  0.67878300  0.47005500  0.70875700  1.0
  O  O11  1  0.69331100  0.97057100  0.22232900  1.0
  O  O12  1  0.69731700  0.71849600  0.48995700  1.0
  O  O13  1  0.32121700  0.52994500  0.29124300  1.0
  O  O14  1  0.30268300  0.28150400  0.51004300  1.0
  O  O15  1  0.30668900  0.02942900  0.77767100  1.0
  O  O16  1  0.20582300  0.15068000  0.14042300  1.0
  O  O17  1  0.18775500  0.40966400  0.89622100  1.0
  F  F18  1  0.80928000  0.10043700  0.59088700  1.0
  F  F19  1  0.81194000  0.34204400  0.33392200  1.0
  F  F20  1  0.70362700  0.22576600  0.96351200  1.0
  F  F21  1  0.29637300  0.77423400  0.03648800  1.0
  F  F22  1  0.18806000  0.65795600  0.66607800  1.0
  F  F23  1  0.19072000  0.89956300  0.40911300  1.0

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