Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850883 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Fe4O5F3

MP-ID

mp-850883

Elements

Sites

Density

4.3461

g/cm³

Volume

275.38

Å³

Cell a

10.0543

Cell b

10.0543

Cell c

4.7868

α Angle

84.42

β Angle

84.42

γ Angle

34.89

Space Group

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
18.60	4.7709	1.1	(2,2,0)
18.63	4.7619	1.1	(0,0,1)
25.04	3.5564	100.0	(2,2,1)
27.79	3.2107	88.3	(2,2,-1)
32.15	2.7838	1.2	(3,2,1)
35.22	2.5484	44.9	(3,1,0)
35.24	2.5471	45.2	(1,-1,1)
37.71	2.3854	8.8	(4,4,0)
37.78	2.3810	8.7	(0,0,2)
39.17	2.2996	16.3	(3,1,1)
39.32	2.2914	1.3	(4,3,1)
40.53	2.2256	3.8	(4,4,1)
40.59	2.2228	3.8	(2,2,2)
41.07	2.1977	12.9	(3,1,-1)
44.16	2.0508	2.5	(4,4,-1)
44.21	2.0486	2.4	(2,2,-2)
45.36	1.9995	1.0	(3,2,2)
51.01	1.7905	29.9	(5,3,1)
51.05	1.7891	30.1	(3,1,2)
51.38	1.7782	15.5	(4,4,2)
54.09	1.6956	24.0	(5,3,-1)
54.13	1.6944	24.1	(3,1,-2)
57.40	1.6054	14.4	(4,4,-2)
59.36	1.5568	3.7	(6,6,1)

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Energy Properties

Formation Energy/atom

-1.84438

eV/atom

Energy/atom

-7.20801

eV/atom

Energy above Hull

0.1053

eV/atom

Uncorrected Energy

-6.0543

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

0.4761

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

0.137990

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 (3)

aaabzlxn aaacxmgh aaadrrlt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850883

Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-850883, 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   10.05426794
_cell_length_b   10.05426794
_cell_length_c   4.78683365
_cell_angle_alpha   84.42073838
_cell_angle_beta   84.42073838
_cell_angle_gamma   34.89431782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   275.37671055
_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  0.88510900  0.88510900  0.53745400  1.0
  Fe  Fe1  1  0.62290800  0.62290800  0.49065900  1.0
  Fe  Fe2  1  0.13296700  0.13296700  0.53324900  1.0
  Fe  Fe3  1  0.37278400  0.37278400  0.49509100  1.0
  Fe  Fe4  1  0.49145600  0.00214300  0.98682500  1.0
  Fe  Fe5  1  0.24064900  0.75525700  0.99236000  1.0
  Fe  Fe6  1  0.00214300  0.49145600  0.98682500  1.0
  Fe  Fe7  1  0.75525700  0.24064900  0.99236000  1.0
  O  O8  1  0.95484500  0.95484500  0.81343900  1.0
  O  O9  1  0.20240300  0.20240300  0.81204100  1.0
  O  O10  1  0.57410300  0.07997900  0.69581600  1.0
  O  O11  1  0.81571800  0.33744900  0.69469900  1.0
  O  O12  1  0.07997900  0.57410300  0.69581600  1.0
  O  O13  1  0.33744900  0.81571800  0.69469900  1.0
  O  O14  1  0.91363900  0.43207600  0.30330400  1.0
  O  O15  1  0.43207600  0.91363900  0.30330400  1.0
  O  O16  1  0.18217000  0.66645800  0.30899500  1.0
  O  O17  1  0.66645800  0.18217000  0.30899500  1.0
  F  F18  1  0.45122900  0.45122900  0.80985500  1.0
  F  F19  1  0.70115100  0.70115100  0.79897200  1.0
  F  F20  1  0.54647300  0.54647300  0.18880000  1.0
  F  F21  1  0.29670900  0.29670900  0.19445700  1.0
  F  F22  1  0.04852100  0.04852100  0.18963700  1.0
  F  F23  1  0.79433600  0.79433600  0.17211800  1.0

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