Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780868 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780868

Elements

Sites

Density

4.5846

g/cm³

Volume

256.71

Å³

Cell a

7.0896

Cell b

7.0896

Cell c

6.6356

α Angle

90.00

β Angle

90.00

γ Angle

129.67

Space Group

Cmc2_1

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
26.87	3.3178	93.8	(0,0,2)
27.81	3.2084	91.2	(2,-2,0)
35.58	2.5235	100.0	(2,0,1)
39.05	2.3064	19.0	(2,-2,2)
40.43	2.2311	13.7	(1,1,2)
41.09	2.1969	12.6	(3,-1,0)
43.27	2.0911	5.4	(1,-1,3)
44.18	2.0499	1.2	(1,0,3)
44.50	2.0358	4.4	(3,-3,1)
53.32	1.7182	55.9	(2,0,3)
54.38	1.6871	53.4	(4,-2,1)
55.38	1.6589	15.5	(0,0,4)
57.44	1.6042	14.8	(4,-4,0)
61.52	1.5073	15.3	(2,2,0)
63.09	1.4736	8.7	(2,-2,4)
64.52	1.4442	8.5	(4,-4,2)
68.36	1.3723	10.4	(2,2,2)
68.50	1.3697	37.3	(4,-2,3)
68.82	1.3642	10.9	(4,0,0)
71.23	1.3239	1.1	(3,-1,4)
75.32	1.2617	5.9	(4,0,2)
78.17	1.2227	1.2	(3,1,3)
80.48	1.1934	5.0	(2,0,5)
83.08	1.1625	5.6	(6,-4,1)

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Energy Properties

Formation Energy/atom

-1.45881

eV/atom

Energy/atom

-7.32801

eV/atom

Energy above Hull

0.1395

eV/atom

Uncorrected Energy

-6.1368

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

0.9360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.3142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.133670

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)

aaabzmky aaaefume

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780868

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780868, 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   7.08957624
_cell_length_b   7.08957624
_cell_length_c   6.63558400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   129.67261775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   256.71063901
_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  0.37565700  0.62434300  0.02061900  1.0
  Fe  Fe1  1  0.87438900  0.12561100  0.99330100  1.0
  Fe  Fe2  1  0.63441600  0.88457500  0.49217200  1.0
  Fe  Fe3  1  0.11542500  0.36558400  0.49217200  1.0
  Fe  Fe4  1  0.36558400  0.11542500  0.99217200  1.0
  Fe  Fe5  1  0.88457500  0.63441600  0.99217200  1.0
  Fe  Fe6  1  0.62434300  0.37565700  0.52061900  1.0
  Fe  Fe7  1  0.12561100  0.87438900  0.49330100  1.0
  O  O8  1  0.21932800  0.27574800  0.99920800  1.0
  O  O9  1  0.72425200  0.78067200  0.99920800  1.0
  O  O10  1  0.37595700  0.62404300  0.31743200  1.0
  O  O11  1  0.87405700  0.12594300  0.29694200  1.0
  O  O12  1  0.12666700  0.87333300  0.18775900  1.0
  O  O13  1  0.87333300  0.12666700  0.68775900  1.0
  O  O14  1  0.52964400  0.97306200  0.99970400  1.0
  O  O15  1  0.02693800  0.47035600  0.99970400  1.0
  O  O16  1  0.27574800  0.21932800  0.49920800  1.0
  O  O17  1  0.78067200  0.72425200  0.49920800  1.0
  O  O18  1  0.97306200  0.52964400  0.49970400  1.0
  O  O19  1  0.47035600  0.02693800  0.49970400  1.0
  O  O20  1  0.62404300  0.37595700  0.81743200  1.0
  O  O21  1  0.12594300  0.87405700  0.79694200  1.0
  F  F22  1  0.37602900  0.62397100  0.70177900  1.0
  F  F23  1  0.62397100  0.37602900  0.20177900  1.0

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