Fe2O3F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777800 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe2O3F

MP-ID

mp-777800

Elements

Sites

Density

4.4585

g/cm³

Volume

133.10

Å³

Cell a

5.5860

Cell b

5.5860

Cell c

4.6998

α Angle

86.88

β Angle

86.88

γ Angle

65.44

Space Group

C2/m

Point Group

2/m

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
25.98	3.4291	100.0	(1,1,1)
27.76	3.2137	89.2	(1,1,-1)
35.35	2.5388	48.5	(1,-1,1)
35.36	2.5388	48.3	(2,0,0)
38.39	2.3449	9.7	(0,0,2)
38.39	2.3448	9.8	(2,2,0)
39.78	2.2662	13.3	(2,0,1)
41.02	2.2006	12.7	(2,0,-1)
41.94	2.1539	2.8	(1,1,2)
41.95	2.1539	2.9	(2,2,1)
44.29	2.0450	2.2	(1,1,-2)
44.29	2.0450	2.2	(2,2,-1)
52.16	1.7535	31.4	(2,0,2)
52.16	1.7535	31.1	(3,1,1)
53.44	1.7146	17.5	(2,2,2)
54.17	1.6932	25.6	(2,0,-2)
54.17	1.6932	25.6	(3,1,-1)
57.34	1.6069	14.7	(2,2,-2)
61.28	1.5128	4.9	(1,1,3)
61.28	1.5127	4.9	(3,3,1)
61.41	1.5097	15.3	(2,-2,0)
63.99	1.4551	4.3	(1,1,-3)
63.99	1.4550	4.3	(3,3,-1)
67.46	1.3883	20.0	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.64092

eV/atom

Energy/atom

-7.25734

eV/atom

Energy above Hull

0.1331

eV/atom

Uncorrected Energy

-6.0848

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

0.8414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.135230

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

0.349

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadmhqy aaadveyz aaaefqih aaaepkyz aaafazpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777800

Reference Citation

The crystal structure and related material properties of Fe2O3F were obtained from the Materials Project database (MP-ID: mp-777800, 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_Fe2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58597388
_cell_length_b   5.58597388
_cell_length_c   4.69974869
_cell_angle_alpha   86.87530886
_cell_angle_beta   86.87530886
_cell_angle_gamma   65.44180500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O3F
_chemical_formula_sum   'Fe4 O6 F2'
_cell_volume   133.10077630
_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  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.16211200  0.16211200  0.81900400  1.0
  O  O5  1  0.15357000  0.65229700  0.69501500  1.0
  O  O6  1  0.65229700  0.15357000  0.69501500  1.0
  O  O7  1  0.84643000  0.34770300  0.30498500  1.0
  O  O8  1  0.34770300  0.84643000  0.30498500  1.0
  O  O9  1  0.83788800  0.83788800  0.18099600  1.0
  F  F10  1  0.64801300  0.64801300  0.79982900  1.0
  F  F11  1  0.35198700  0.35198700  0.20017100  1.0

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