Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781606 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-781606

Elements

Sites

Density

4.3834

g/cm³

Volume

273.04

Å³

Cell a

7.6889

Cell b

7.6889

Cell c

7.0482

α Angle

62.99

β Angle

62.99

γ Angle

49.14

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
14.51	6.1064	1.2	(0,0,1)
25.27	3.5241	100.0	(1,1,2)
27.91	3.1971	89.2	(1,-1,0)
35.11	2.5559	46.9	(2,1,-1)
35.23	2.5477	46.0	(3,2,1)
36.56	2.4578	1.0	(1,0,-2)
38.00	2.3679	17.5	(2,0,2)
39.01	2.3087	1.5	(1,1,3)
39.11	2.3032	7.4	(1,1,-2)
39.32	2.2912	7.8	(3,3,2)
40.92	2.2052	5.3	(2,1,3)
41.05	2.1989	13.5	(3,1,0)
43.61	2.0755	1.6	(1,0,3)
43.75	2.0689	1.4	(3,2,3)
44.40	2.0402	4.6	(2,-1,1)
48.65	1.8717	1.2	(2,0,3)
51.11	1.7870	30.6	(1,0,-3)
51.37	1.7786	30.7	(4,3,3)
51.89	1.7620	16.1	(2,2,4)
54.16	1.6934	24.6	(3,0,-1)
54.25	1.6910	24.3	(4,1,1)
57.67	1.5986	14.7	(2,-2,0)
59.94	1.5432	8.0	(3,1,4)
61.19	1.5146	15.1	(4,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.31618

eV/atom

Energy/atom

-6.67982

eV/atom

Energy above Hull

0.6335

eV/atom

Uncorrected Energy

-5.5261

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

0.9167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4949

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012800

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 (2)

aaabuojy aaadwstz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781606

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-781606, 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_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68891368
_cell_length_b   7.68891368
_cell_length_c   7.04818822
_cell_angle_alpha   62.98797671
_cell_angle_beta   62.98797671
_cell_angle_gamma   49.14096451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   273.03523083
_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  0.25832700  0.25832700  0.73098700  1.0
  Fe  Fe1  1  0.74167300  0.74167300  0.26901300  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.62327500  0.62327500  0.84227700  1.0
  Fe  Fe4  1  0.12639300  0.12639300  0.37104000  1.0
  Fe  Fe5  1  0.37672500  0.37672500  0.15772300  1.0
  Fe  Fe6  1  0.87360700  0.87360700  0.62896000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.94579600  0.55622300  0.74273500  1.0
  O  O9  1  0.05420400  0.44377700  0.25726500  1.0
  O  O10  1  0.55622300  0.94579600  0.74273500  1.0
  O  O11  1  0.61979200  0.61979200  0.56355700  1.0
  O  O12  1  0.38020800  0.38020800  0.43644300  1.0
  O  O13  1  0.69941500  0.30058500  0.00000000  1.0
  O  O14  1  0.19041500  0.80958500  0.50000000  1.0
  O  O15  1  0.44377700  0.05420400  0.25726500  1.0
  O  O16  1  0.30058500  0.69941500  0.00000000  1.0
  O  O17  1  0.80958500  0.19041500  0.50000000  1.0
  F  F18  1  0.62647300  0.62647300  0.17754700  1.0
  F  F19  1  0.12418800  0.12418800  0.68426600  1.0
  F  F20  1  0.37352700  0.37352700  0.82245300  1.0
  F  F21  1  0.12830800  0.12830800  0.05990000  1.0
  F  F22  1  0.87581200  0.87581200  0.31573400  1.0
  F  F23  1  0.87169200  0.87169200  0.94010000  1.0

Get direct link