Fe2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-851089 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Fe2O3F

MP-ID

mp-851089

Elements

Sites

Density

4.5001

g/cm³

Volume

329.68

Å³

Cell a

4.6933

Cell b

4.6933

Cell c

15.0082

α Angle

90.00

β Angle

90.00

γ Angle

94.25

Space Group

Amm2

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
22.39	3.9713	1.4	(1,0,2)
25.90	3.4394	100.0	(1,-1,0)
27.94	3.1933	94.4	(1,1,0)
28.55	3.1267	2.1	(1,-1,2)
31.57	2.8342	1.5	(1,-1,3)
35.53	2.5267	98.8	(1,0,5)
38.47	2.3402	18.3	(2,0,0)
39.86	2.2615	16.3	(1,-1,5)
40.37	2.2341	1.1	(2,0,2)
41.28	2.1871	13.1	(1,1,5)
41.86	2.1581	4.0	(2,-1,0)
42.65	2.1197	1.8	(2,0,3)
43.64	2.0740	5.7	(2,-1,2)
44.55	2.0337	5.0	(2,1,0)
45.79	1.9816	3.2	(2,-1,3)
52.20	1.7522	57.0	(2,-1,5)
53.27	1.7197	14.6	(2,-2,0)
54.50	1.6837	53.0	(2,1,5)
57.74	1.5967	15.1	(2,2,0)
60.62	1.5275	1.6	(3,0,2)
60.91	1.5210	1.3	(2,-1,7)
61.22	1.5141	7.1	(3,-1,0)
61.82	1.5008	15.9	(0,0,10)
62.21	1.4922	1.8	(2,-2,5)

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Energy Properties

Formation Energy/atom

-1.66580

eV/atom

Energy/atom

-7.28222

eV/atom

Energy above Hull

0.1082

eV/atom

Uncorrected Energy

-6.1097

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

3.1978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

45.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.136500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8445

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.366

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabznfm aaadyxto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851089

Reference Citation

The crystal structure and related material properties of Fe2O3F were obtained from the Materials Project database (MP-ID: mp-851089, 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

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Raw CIF Data

# generated using pymatgen
data_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69329930
_cell_length_b   4.69329930
_cell_length_c   15.00823500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.24957831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O3F
_chemical_formula_sum   'Fe10 O15 F5'
_cell_volume   329.67839383
_cell_formula_units_Z   5
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  0.99780500  0.00219500  0.80009900  1.0
  Fe  Fe1  1  0.99967900  0.00032100  0.60006900  1.0
  Fe  Fe2  1  0.99967900  0.00032100  0.39993100  1.0
  Fe  Fe3  1  0.99780500  0.00219500  0.19990100  1.0
  Fe  Fe4  1  0.98728200  0.01271800  0.00000000  1.0
  Fe  Fe5  1  0.46578400  0.53421600  0.69986900  1.0
  Fe  Fe6  1  0.46578400  0.53421600  0.30013100  1.0
  Fe  Fe7  1  0.53259900  0.46740100  0.50000000  1.0
  Fe  Fe8  1  0.52708800  0.47291200  0.10033900  1.0
  Fe  Fe9  1  0.52708800  0.47291200  0.89966100  1.0
  O  O10  1  0.82187900  0.17812100  0.50000000  1.0
  O  O11  1  0.81702800  0.18297200  0.10255900  1.0
  O  O12  1  0.81702800  0.18297200  0.89744100  1.0
  O  O13  1  0.30235400  0.31126400  0.80039500  1.0
  O  O14  1  0.30686500  0.30729200  0.59987500  1.0
  O  O15  1  0.30686500  0.30729200  0.40012500  1.0
  O  O16  1  0.30235400  0.31126400  0.19960500  1.0
  O  O17  1  0.31697800  0.29726600  0.00000000  1.0
  O  O18  1  0.68873600  0.69764600  0.80039500  1.0
  O  O19  1  0.69270800  0.69313500  0.59987500  1.0
  O  O20  1  0.69270800  0.69313500  0.40012500  1.0
  O  O21  1  0.68873600  0.69764600  0.19960500  1.0
  O  O22  1  0.70273400  0.68302200  0.00000000  1.0
  O  O23  1  0.17568000  0.82432000  0.70081800  1.0
  O  O24  1  0.17568000  0.82432000  0.29918200  1.0
  F  F25  1  0.79693100  0.20306900  0.69974100  1.0
  F  F26  1  0.79693100  0.20306900  0.30025900  1.0
  F  F27  1  0.20122900  0.79877100  0.50000000  1.0
  F  F28  1  0.19799000  0.80201000  0.90164800  1.0
  F  F29  1  0.19799000  0.80201000  0.09835200  1.0

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