Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-782646 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-782646

Elements

Sites

Density

4.5863

g/cm³

Volume

256.61

Å³

Cell a

9.7184

Cell b

9.7184

Cell c

5.5128

α Angle

80.39

β Angle

80.39

γ Angle

144.10

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
27.25	3.2726	100.0	(2,-2,1)
35.67	2.5174	13.0	(1,1,0)
35.72	2.5136	26.4	(3,-1,1)
35.72	2.5133	12.8	(1,1,2)
38.87	2.3168	5.2	(0,0,2)
38.97	2.3114	5.2	(4,-4,0)
40.82	2.2108	6.7	(3,-1,0)
40.87	2.2081	6.7	(3,-1,2)
43.70	2.0712	2.7	(2,-2,2)
43.77	2.0683	2.6	(4,-4,1)
53.77	1.7048	14.3	(3,-1,-1)
53.85	1.7026	14.6	(5,-3,0)
53.86	1.7023	14.2	(3,-1,3)
53.89	1.7013	14.7	(5,-3,2)
56.22	1.6363	15.8	(4,-4,2)
61.97	1.4976	8.0	(2,2,2)
63.51	1.4649	4.4	(2,-2,3)
63.64	1.4622	4.5	(6,-6,1)
68.28	1.3737	4.9	(1,1,-2)
68.39	1.3718	4.9	(1,1,4)
68.48	1.3702	10.0	(7,-5,1)
68.92	1.3624	5.6	(4,0,1)
69.00	1.3611	5.6	(4,0,3)
75.67	1.2568	1.6	(6,-2,2)

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Energy Properties

Formation Energy/atom

-1.45932

eV/atom

Energy/atom

-7.32852

eV/atom

Energy above Hull

0.1390

eV/atom

Uncorrected Energy

-6.1373

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

0.5673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0494

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8041

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.416

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabzmnh aaadxbbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782646

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-782646, 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_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71843270
_cell_length_b   9.71843270
_cell_length_c   5.51283914
_cell_angle_alpha   80.38773207
_cell_angle_beta   80.38773207
_cell_angle_gamma   144.09992409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   256.61348548
_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  0.14399000  0.76535300  0.48111400  1.0
  Fe  Fe1  1  0.36778100  0.48565200  0.52635700  1.0
  Fe  Fe2  1  0.24416800  0.62707900  0.99025600  1.0
  Fe  Fe3  1  0.76535300  0.14399000  0.98111400  1.0
  Fe  Fe4  1  0.48565200  0.36778100  0.02635700  1.0
  Fe  Fe5  1  0.87013400  0.99957100  0.49933400  1.0
  Fe  Fe6  1  0.62707900  0.24416800  0.49025600  1.0
  Fe  Fe7  1  0.99957100  0.87013400  0.99933400  1.0
  O  O8  1  0.05357500  0.53262800  0.78870400  1.0
  O  O9  1  0.23379600  0.95342300  0.68394600  1.0
  O  O10  1  0.25789000  0.29085100  0.32756000  1.0
  O  O11  1  0.02321900  0.55415400  0.30198100  1.0
  O  O12  1  0.53262800  0.05357500  0.28870400  1.0
  O  O13  1  0.70100800  0.47973000  0.19473100  1.0
  O  O14  1  0.20220400  0.97925600  0.19322200  1.0
  O  O15  1  0.29085100  0.25789000  0.82756000  1.0
  O  O16  1  0.55415400  0.02321900  0.80198100  1.0
  O  O17  1  0.79169500  0.76105800  0.81850700  1.0
  O  O18  1  0.97925600  0.20220400  0.69322200  1.0
  O  O19  1  0.47973000  0.70100800  0.69473100  1.0
  O  O20  1  0.76105800  0.79169500  0.31850700  1.0
  O  O21  1  0.95342300  0.23379600  0.18394600  1.0
  F  F22  1  0.45188900  0.72768400  0.19365000  1.0
  F  F23  1  0.72768400  0.45188900  0.69365000  1.0

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