Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781080 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-781080

Elements

Sites

Density

4.4055

g/cm³

Volume

271.66

Å³

Cell a

4.7238

Cell b

6.0929

Cell c

9.9162

α Angle

72.15

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

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
26.70	3.3387	100.0	(1,0,2)
35.05	2.5604	12.9	(0,2,-1)
35.05	2.5602	26.0	(1,2,1)
35.07	2.5586	13.3	(0,2,3)
38.10	2.3619	4.1	(2,0,0)
38.14	2.3597	4.3	(0,0,4)
40.06	2.2510	8.6	(1,2,-1)
40.08	2.2498	8.5	(1,2,3)
41.27	2.1873	1.1	(2,1,1)
41.29	2.1866	1.1	(1,1,-3)
42.81	2.1121	2.3	(2,0,2)
42.84	2.1110	2.5	(1,0,4)
43.54	2.0784	1.3	(2,1,2)
52.73	1.7360	13.9	(2,2,-1)
52.74	1.7357	14.0	(1,2,-3)
52.75	1.7355	13.7	(2,2,3)
52.78	1.7346	14.1	(1,2,5)
55.01	1.6693	15.2	(2,0,4)
60.81	1.5232	8.8	(0,4,2)
60.97	1.5196	1.1	(3,1,0)
62.15	1.4937	3.4	(3,0,2)
62.20	1.4926	3.6	(1,0,6)
66.89	1.3988	9.1	(3,2,1)
66.92	1.3982	4.8	(0,2,-5)

Get direct link

Energy Properties

Formation Energy/atom

-1.71052

eV/atom

Energy/atom

-7.07415

eV/atom

Energy above Hull

0.2392

eV/atom

Uncorrected Energy

-5.9204

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

2.0992

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

0.022090

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

0.227

Family

O-rich Multi-Component

Matrix Element

O · 0.417

Related Tasks

Related computation task IDs (3)

aaabzluo aaadroqx aaadwutj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781080

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-781080, 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   4.72375200
_cell_length_b   6.09290200
_cell_length_c   9.91615632
_cell_angle_alpha   72.15150849
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   271.66421620
_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  0.44910000  0.67849700  0.38576100  1.0
  Fe  Fe1  1  0.52514400  0.43813600  0.86645400  1.0
  Fe  Fe2  1  0.50553600  0.94044200  0.87710600  1.0
  Fe  Fe3  1  0.51748900  0.20003400  0.35254400  1.0
  Fe  Fe4  1  0.01748900  0.79996600  0.64745600  1.0
  Fe  Fe5  1  0.02514400  0.56186400  0.13354600  1.0
  Fe  Fe6  1  0.94910000  0.32150300  0.61423900  1.0
  Fe  Fe7  1  0.00553600  0.05955800  0.12289400  1.0
  O  O8  1  0.82451300  0.26842100  0.21107500  1.0
  O  O9  1  0.80342100  0.51426600  0.72409500  1.0
  O  O10  1  0.80413100  0.01566600  0.72291600  1.0
  O  O11  1  0.69867200  0.14105300  0.96907900  1.0
  O  O12  1  0.67219900  0.39124800  0.46474100  1.0
  O  O13  1  0.32451300  0.73157900  0.78892500  1.0
  O  O14  1  0.30342100  0.48573400  0.27590500  1.0
  O  O15  1  0.30413100  0.98433400  0.27708400  1.0
  O  O16  1  0.19867200  0.85894700  0.03092100  1.0
  O  O17  1  0.17219900  0.60875200  0.53525900  1.0
  F  F18  1  0.79750600  0.76220600  0.22633300  1.0
  F  F19  1  0.68914300  0.89191700  0.47184400  1.0
  F  F20  1  0.71314500  0.63479200  0.98071300  1.0
  F  F21  1  0.29750600  0.23779400  0.77366700  1.0
  F  F22  1  0.21314500  0.36520800  0.01928700  1.0
  F  F23  1  0.18914300  0.10808300  0.52815600  1.0

Get direct link