Fe4O3F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-807985 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe4O3F5

MP-ID

mp-807985

Elements

Sites

Density

4.3009

g/cm³

Volume

282.91

Å³

Cell a

5.6951

Cell b

5.7012

Cell c

10.0676

α Angle

102.89

β Angle

96.25

γ Angle

114.30

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
25.41	3.5051	100.0	(1,-1,2)
27.32	3.2641	93.6	(1,-1,-2)
34.54	2.5968	26.4	(1,1,1)
34.55	2.5962	56.2	(0,2,-1)
34.57	2.5943	90.3	(1,1,-3)
34.59	2.5932	50.8	(2,0,-1)
37.63	2.3901	7.9	(0,0,4)
37.68	2.3874	7.7	(2,-2,0)
38.84	2.3184	3.6	(0,2,-3)
38.85	2.3182	9.3	(2,0,1)
40.15	2.2461	8.2	(0,2,1)
40.21	2.2426	3.9	(2,0,-3)
41.01	2.2008	3.2	(1,-1,4)
41.04	2.1993	3.2	(2,-2,2)
43.53	2.0789	2.9	(1,-1,-4)
43.56	2.0776	2.9	(2,-2,-2)
48.19	1.8883	1.7	(3,-1,-1)
50.93	1.7932	8.4	(2,0,3)
50.95	1.7925	4.7	(1,-3,3)
50.95	1.7924	10.0	(0,2,-5)
50.98	1.7914	15.0	(3,-1,1)
52.19	1.7526	21.9	(2,-2,4)
53.05	1.7262	7.4	(0,2,3)
53.07	1.7255	14.6	(1,-3,-1)

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Energy Properties

Formation Energy/atom

1.29390

eV/atom

Energy/atom

-3.56418

eV/atom

Energy above Hull

3.5355

eV/atom

Uncorrected Energy

-2.4479

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

1.7678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.4011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

44.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9425

smaller = more stable mixing

VEC

5.750

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

F-rich Multi-Component

Matrix Element

F · 0.417

Related Tasks

Related computation task IDs (2)

aaabtzgj aaabwbxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807985

Reference Citation

The crystal structure and related material properties of Fe4O3F5 were obtained from the Materials Project database (MP-ID: mp-807985, 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_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69510900
_cell_length_b   5.70117062
_cell_length_c   10.06762568
_cell_angle_alpha   102.88973595
_cell_angle_beta   96.25226747
_cell_angle_gamma   114.29991653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O3F5
_chemical_formula_sum   'Fe8 O6 F10'
_cell_volume   282.90807015
_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  0.37227700  0.88026500  0.75616800  1.0
  Fe  Fe1  1  0.11806500  0.62941300  0.25542600  1.0
  Fe  Fe2  1  0.76160700  0.74907000  0.49515700  1.0
  Fe  Fe3  1  0.24904100  0.24958300  0.50073300  1.0
  Fe  Fe4  1  0.53228000  0.50542900  0.98862400  1.0
  Fe  Fe5  1  0.59923100  0.11202900  0.25623600  1.0
  Fe  Fe6  1  0.84733800  0.36188600  0.75570300  1.0
  Fe  Fe7  1  0.98686300  0.99995400  0.00422700  1.0
  O  O8  1  0.36391500  0.07404100  0.85263200  1.0
  O  O9  1  0.86991900  0.17389800  0.65235000  1.0
  O  O10  1  0.62883900  0.32086700  0.34993300  1.0
  O  O11  1  0.13213300  0.82728700  0.34497200  1.0
  O  O12  1  0.90552500  0.57883100  0.83870200  1.0
  O  O13  1  0.62107900  0.92927000  0.14968600  1.0
  F  F14  1  0.43438700  0.23223400  0.60140600  1.0
  F  F15  1  0.12725700  0.42283700  0.15014200  1.0
  F  F16  1  0.38153600  0.67382700  0.64804200  1.0
  F  F17  1  0.80486200  0.00878700  0.90144100  1.0
  F  F18  1  0.06391000  0.26194900  0.39893700  1.0
  F  F19  1  0.29024700  0.49126400  0.90110600  1.0
  F  F20  1  0.18304400  0.98593700  0.10178600  1.0
  F  F21  1  0.96304500  0.76194700  0.60005600  1.0
  F  F22  1  0.71093300  0.51178900  0.10198500  1.0
  F  F23  1  0.53495300  0.73877000  0.40062300  1.0

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