Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-764882 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-764882

Elements

Sites

Density

4.4417

g/cm³

Volume

269.45

Å³

Cell a

4.6985

Cell b

7.6993

Cell c

7.7060

α Angle

104.76

β Angle

91.21

γ Angle

90.86

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
22.11	4.0198	1.2	(1,0,-1)
26.43	3.3723	100.0	(1,-1,-1)
27.24	3.2741	98.3	(1,1,1)
35.01	2.5627	26.1	(1,2,-2)
35.06	2.5597	27.5	(0,1,-3)
35.08	2.5579	25.2	(0,3,-1)
35.14	2.5538	26.2	(1,-2,2)
38.30	2.3499	8.9	(0,2,2)
38.33	2.3482	7.5	(2,0,0)
39.78	2.2660	8.4	(1,1,-3)
39.92	2.2586	7.7	(1,-3,1)
40.37	2.2342	7.0	(1,3,-1)
40.46	2.2295	8.1	(1,-1,3)
40.53	2.2260	1.3	(2,1,0)
41.52	2.1750	1.1	(1,3,0)
42.50	2.1269	4.1	(1,-2,-2)
42.52	2.1259	4.4	(2,-1,-1)
42.93	2.1067	1.2	(1,3,-2)
43.57	2.0771	2.9	(1,2,2)
43.59	2.0762	2.3	(2,1,1)
45.83	1.9801	1.0	(2,2,-1)
52.36	1.7473	13.9	(2,1,-3)
52.38	1.7467	15.0	(1,0,-4)
52.51	1.7427	13.9	(1,-4,0)

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Energy Properties

Formation Energy/atom

-1.84517

eV/atom

Energy/atom

-7.20880

eV/atom

Energy above Hull

0.1045

eV/atom

Uncorrected Energy

-6.0551

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

1.6401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.141030

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

0.317

Family

O-rich Multi-Component

Matrix Element

O · 0.417

Related Tasks

Related computation task IDs (2)

aaaczuyr aaadrrcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764882

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-764882, 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   4.69851700
_cell_length_b   7.69933009
_cell_length_c   7.70600738
_cell_angle_alpha   104.75890301
_cell_angle_beta   91.20723277
_cell_angle_gamma   90.86039216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   269.45083762
_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  0.49653500  0.40810100  0.14173700  1.0
  Fe  Fe1  1  0.50780600  0.12235000  0.37141800  1.0
  Fe  Fe2  1  0.45180700  0.86662700  0.63304400  1.0
  Fe  Fe3  1  0.50771900  0.62036200  0.87094100  1.0
  Fe  Fe4  1  0.99565200  0.76338800  0.25815600  1.0
  Fe  Fe5  1  0.02394200  0.47844100  0.48258200  1.0
  Fe  Fe6  1  0.05952700  0.24434200  0.74542100  1.0
  Fe  Fe7  1  0.96259000  0.99440700  0.99314600  1.0
  O  O8  1  0.20850800  0.26522500  0.51871700  1.0
  O  O9  1  0.18710400  0.54438900  0.27935800  1.0
  O  O10  1  0.18136900  0.02232300  0.78640900  1.0
  O  O11  1  0.30470800  0.90696300  0.40402500  1.0
  O  O12  1  0.30135900  0.63579900  0.65863200  1.0
  O  O13  1  0.32148700  0.41177200  0.90487600  1.0
  O  O14  1  0.70422800  0.61126100  0.09153200  1.0
  O  O15  1  0.69241300  0.34419100  0.34243900  1.0
  O  O16  1  0.68304200  0.83454400  0.84605000  1.0
  O  O17  1  0.80444800  0.97717600  0.22433200  1.0
  F  F18  1  0.19800900  0.78670700  0.03091600  1.0
  F  F19  1  0.29575800  0.15728700  0.14380500  1.0
  F  F20  1  0.69904400  0.09619800  0.60700500  1.0
  F  F21  1  0.80308200  0.22876200  0.97052500  1.0
  F  F22  1  0.79615100  0.72289900  0.47920300  1.0
  F  F23  1  0.81371200  0.45648500  0.71572500  1.0

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