Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-763491 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-763491

Elements

Sites

Density

4.6249

g/cm³

Volume

254.47

Å³

Cell a

7.5667

Cell b

7.5667

Cell c

4.6045

α Angle

88.83

β Angle

88.83

γ Angle

105.03

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
26.93	3.3102	100.0	(1,1,1)
27.87	3.2009	97.2	(1,1,-1)
35.41	2.5349	1.2	(2,1,1)
35.71	2.5144	52.5	(3,-1,0)
35.71	2.5143	52.6	(2,-2,1)
39.15	2.3012	10.0	(2,2,0)
39.15	2.3009	10.2	(0,0,2)
40.57	2.2238	13.7	(3,-1,1)
41.23	2.1897	13.2	(3,-1,-1)
43.37	2.0864	3.5	(2,2,1)
43.37	2.0863	3.5	(1,1,2)
44.61	2.0311	2.4	(2,2,-1)
44.62	2.0310	2.4	(1,1,-2)
53.48	1.7133	29.4	(4,0,1)
53.49	1.7132	29.5	(3,-1,2)
54.55	1.6823	28.0	(4,0,-1)
54.55	1.6822	28.1	(3,-1,-2)
55.52	1.6551	15.4	(2,2,2)
57.59	1.6005	15.8	(2,2,-2)
61.81	1.5010	16.0	(4,-4,0)
63.25	1.4703	4.2	(3,3,1)
63.25	1.4701	4.3	(1,1,3)
64.69	1.4409	4.5	(3,3,-1)
64.70	1.4408	4.6	(1,1,-3)

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Energy Properties

Formation Energy/atom

-1.44220

eV/atom

Energy/atom

-7.31140

eV/atom

Energy above Hull

0.1561

eV/atom

Uncorrected Energy

-6.1202

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

0.6085

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.126140

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

0.405

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabyzcv aaadxemf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763491

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-763491, 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_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56669329
_cell_length_b   7.56669329
_cell_length_c   4.60446505
_cell_angle_alpha   88.82962150
_cell_angle_beta   88.82962150
_cell_angle_gamma   105.02569182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   254.47097431
_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  0.62912500  0.37719300  0.50148900  1.0
  Fe  Fe1  1  0.86672400  0.11327300  0.48418100  1.0
  Fe  Fe2  1  0.37719300  0.62912500  0.50148900  1.0
  Fe  Fe3  1  0.11327300  0.86672400  0.48418100  1.0
  Fe  Fe4  1  0.74605600  0.74605600  0.99359600  1.0
  Fe  Fe5  1  0.50906300  0.99707500  0.00674300  1.0
  Fe  Fe6  1  0.26626800  0.26626800  0.03016800  1.0
  Fe  Fe7  1  0.99707500  0.50906300  0.00674300  1.0
  O  O8  1  0.96107400  0.72380000  0.18562300  1.0
  O  O9  1  0.48015800  0.21619100  0.19530600  1.0
  O  O10  1  0.72380000  0.96107400  0.18562300  1.0
  O  O11  1  0.21619100  0.48015800  0.19530600  1.0
  O  O12  1  0.59555100  0.59555100  0.29665500  1.0
  O  O13  1  0.84963500  0.34433100  0.30826300  1.0
  O  O14  1  0.09776200  0.09776200  0.31161400  1.0
  O  O15  1  0.34433100  0.84963500  0.30826300  1.0
  O  O16  1  0.89867000  0.89867000  0.69300700  1.0
  O  O17  1  0.65612800  0.15115600  0.69412200  1.0
  O  O18  1  0.15115600  0.65612800  0.69412200  1.0
  O  O19  1  0.40548000  0.40548000  0.69213500  1.0
  O  O20  1  0.52955400  0.77877500  0.80817300  1.0
  O  O21  1  0.77877500  0.52955400  0.80817300  1.0
  F  F22  1  0.02975000  0.27720700  0.80751400  1.0
  F  F23  1  0.27720700  0.02975000  0.80751400  1.0

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