Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763353 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-763353

Elements

Sites

Density

4.3864

g/cm³

Volume

136.42

Å³

Cell a

5.6400

Cell b

5.6400

Cell c

5.6400

α Angle

115.25

β Angle

110.75

γ Angle

102.65

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.71	4.7419	1.1	(1,0,0)
19.35	4.5864	1.0	(0,1,0)
25.27	3.5244	100.0	(1,1,-1)
27.84	3.2045	89.6	(1,-1,1)
32.56	2.7496	2.8	(1,1,0)
35.23	2.5472	93.4	(0,1,1)
37.95	2.3710	17.6	(2,0,0)
39.29	2.2932	15.7	(0,2,0)
40.91	2.2060	7.2	(2,1,-1)
41.07	2.1977	13.4	(0,0,2)
41.23	2.1897	2.2	(1,2,-1)
44.30	2.0445	4.7	(2,-1,1)
50.48	1.8079	2.4	(2,1,0)
51.29	1.7813	61.9	(1,2,0)
51.89	1.7622	16.7	(2,2,-2)
54.18	1.6930	49.3	(1,0,2)
54.40	1.6865	1.1	(0,2,1)
56.24	1.6356	1.7	(2,2,-1)
57.52	1.6023	14.7	(2,-2,2)
59.90	1.5441	8.4	(3,1,-1)
60.86	1.5220	1.5	(1,3,-1)
61.40	1.5099	15.1	(2,-2,-2)
63.81	1.4586	7.9	(3,-1,1)
66.80	1.4004	39.1	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.84432

eV/atom

Energy/atom

-7.20795

eV/atom

Energy above Hull

0.1054

eV/atom

Uncorrected Energy

-6.0542

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.139270

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

0.316

Family

O-rich Multi-Component

Matrix Element

O · 0.417

Related Tasks

Related computation task IDs (4)

aaadmhph aaaduown aaadxixy aaaepleb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763353

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-763353, 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   5.64000115
_cell_length_b   5.64000115
_cell_length_c   5.64000115
_cell_angle_alpha   115.25314260
_cell_angle_beta   110.75406743
_cell_angle_gamma   102.65172781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe4 O5 F3'
_cell_volume   136.42354555
_cell_formula_units_Z   1
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  0.76125400  0.76125400  0.00000000  1.0
  Fe  Fe1  1  0.72190300  0.22190300  0.50000000  1.0
  Fe  Fe2  1  0.25983500  0.51863000  0.25879600  1.0
  Fe  Fe3  1  0.25983500  0.00103900  0.74120400  1.0
  O  O4  1  0.43702600  0.93702600  0.50000000  1.0
  O  O5  1  0.94352900  0.49262000  0.93831700  1.0
  O  O6  1  0.94352900  0.00521300  0.45090900  1.0
  O  O7  1  0.55430300  0.49262000  0.54909100  1.0
  O  O8  1  0.55430300  0.00521300  0.06168300  1.0
  F  F9  1  0.44522300  0.44522300  0.00000000  1.0
  F  F10  1  0.05753900  0.55753900  0.50000000  1.0
  F  F11  1  0.06171900  0.06171900  0.00000000  1.0

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