Fe2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763017 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Fe2O3F

MP-ID

mp-763017

Elements

Sites

Density

4.4776

g/cm³

Volume

265.07

Å³

Cell a

4.6975

Cell b

4.6975

Cell c

12.0435

α Angle

90.00

β Angle

90.00

γ Angle

94.13

Space Group

Cmcm

Point Group

mmm

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
20.34	4.3665	2.5	(1,0,1)
25.91	3.4391	100.0	(1,-1,0)
26.96	3.3070	1.6	(1,-1,1)
27.88	3.1999	94.7	(1,1,0)
34.34	2.6118	1.4	(1,-1,3)
35.44	2.5330	99.9	(1,0,4)
38.43	2.3427	18.5	(2,0,0)
39.79	2.2654	15.8	(1,-1,4)
41.17	2.1928	13.1	(1,1,4)
41.85	2.1584	4.2	(2,-1,0)
42.55	2.1246	7.9	(2,-1,1)
44.47	2.0375	4.9	(2,1,0)
44.79	2.0234	2.1	(2,0,3)
47.85	1.9011	1.5	(2,-1,3)
52.14	1.7542	58.2	(2,-1,4)
53.27	1.7196	15.2	(2,-2,0)
54.37	1.6874	53.5	(2,1,4)
54.65	1.6794	1.3	(2,0,5)
57.61	1.5999	15.2	(2,2,0)
58.38	1.5807	1.2	(2,-2,3)
59.70	1.5488	2.1	(3,0,1)
61.19	1.5147	7.7	(3,-1,0)
61.61	1.5054	16.0	(0,0,8)
62.17	1.4932	1.3	(2,-2,4)

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Energy Properties

Formation Energy/atom

-0.82800

eV/atom

Energy/atom

-6.44441

eV/atom

Energy above Hull

0.9460

eV/atom

Uncorrected Energy

-5.2719

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

2.5638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.238

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabyyrg aaadwusr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763017

Reference Citation

The crystal structure and related material properties of Fe2O3F were obtained from the Materials Project database (MP-ID: mp-763017, 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   4.69751888
_cell_length_b   4.69751888
_cell_length_c   12.04345300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.12842091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O3F
_chemical_formula_sum   'Fe8 O12 F4'
_cell_volume   265.06947437
_cell_formula_units_Z   4
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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.98803600  0.01196400  0.25000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.01196400  0.98803600  0.75000000  1.0
  Fe  Fe4  1  0.47207900  0.52792100  0.62501500  1.0
  Fe  Fe5  1  0.52792100  0.47207900  0.12501500  1.0
  Fe  Fe6  1  0.47207900  0.52792100  0.87498500  1.0
  Fe  Fe7  1  0.52792100  0.47207900  0.37498500  1.0
  O  O8  1  0.18078400  0.81921600  0.62153400  1.0
  O  O9  1  0.18078400  0.81921600  0.87846600  1.0
  O  O10  1  0.31766000  0.29608100  0.25000000  1.0
  O  O11  1  0.30764500  0.30764500  0.50000000  1.0
  O  O12  1  0.30764500  0.30764500  0.00000000  1.0
  O  O13  1  0.29608100  0.31766000  0.75000000  1.0
  O  O14  1  0.69235500  0.69235500  0.50000000  1.0
  O  O15  1  0.68234000  0.70391900  0.75000000  1.0
  O  O16  1  0.69235500  0.69235500  0.00000000  1.0
  O  O17  1  0.70391900  0.68234000  0.25000000  1.0
  O  O18  1  0.81921600  0.18078400  0.12153400  1.0
  O  O19  1  0.81921600  0.18078400  0.37846600  1.0
  F  F20  1  0.20110000  0.79890000  0.12663000  1.0
  F  F21  1  0.20110000  0.79890000  0.37337000  1.0
  F  F22  1  0.79890000  0.20110000  0.62663000  1.0
  F  F23  1  0.79890000  0.20110000  0.87337000  1.0

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