Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780861 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780861

Elements

Sites

Density

4.5567

g/cm³

Volume

258.28

Å³

Cell a

5.5429

Cell b

5.5429

Cell c

8.9417

α Angle

84.81

β Angle

84.81

γ Angle

71.09

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
26.63	3.3471	100.0	(1,1,2)
27.68	3.2222	97.5	(1,-1,0)
35.59	2.5228	51.5	(2,1,-1)
35.79	2.5089	50.4	(1,0,-3)
37.06	2.4255	1.4	(2,1,2)
38.79	2.3213	20.3	(2,0,2)
40.24	2.2411	6.6	(2,2,0)
40.61	2.2216	6.7	(0,0,4)
41.16	2.1931	12.8	(2,0,-2)
42.89	2.1086	5.3	(2,1,3)
44.28	2.0454	4.9	(2,-1,1)
52.91	1.7306	28.0	(3,2,1)
53.35	1.7171	29.3	(1,0,5)
54.25	1.6909	28.1	(3,0,-1)
54.40	1.6867	27.8	(2,-1,-3)
54.86	1.6735	15.3	(2,2,4)
57.18	1.6111	15.6	(2,-2,0)
62.01	1.4967	15.5	(2,2,-4)
62.54	1.4852	8.3	(3,1,4)
64.15	1.4517	8.8	(3,-1,2)
68.03	1.3781	19.0	(4,1,1)
68.41	1.3713	19.8	(2,-1,5)
68.44	1.3708	5.2	(3,3,-2)
68.95	1.3619	5.6	(1,1,-6)

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Energy Properties

Formation Energy/atom

-1.46466

eV/atom

Energy/atom

-7.33386

eV/atom

Energy above Hull

0.1336

eV/atom

Uncorrected Energy

-6.1426

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

1.6132

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0524

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.131840

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

0.420

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabzmku aaaecmfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780861

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780861, 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   5.54287530
_cell_length_b   5.54287530
_cell_length_c   8.94174260
_cell_angle_alpha   84.80813468
_cell_angle_beta   84.80813468
_cell_angle_gamma   71.08745362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   258.27812095
_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  0.86269800  0.86269800  0.61284800  1.0
  Fe  Fe1  1  0.63041900  0.63041900  0.87731400  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.73363600  0.73363600  0.24516600  1.0
  Fe  Fe4  1  0.26636400  0.26636400  0.75483400  1.0
  Fe  Fe5  1  0.36958100  0.36958100  0.12268600  1.0
  Fe  Fe6  1  0.13730200  0.13730200  0.38715200  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.94820500  0.55963500  0.74995700  1.0
  O  O9  1  0.81282000  0.18718000  0.50000000  1.0
  O  O10  1  0.55963500  0.94820500  0.74995700  1.0
  O  O11  1  0.71149100  0.71149100  0.46691200  1.0
  O  O12  1  0.48398300  0.48398300  0.71487900  1.0
  O  O13  1  0.21858800  0.21858800  0.96960300  1.0
  O  O14  1  0.51601700  0.51601700  0.28512100  1.0
  O  O15  1  0.78141200  0.78141200  0.03039700  1.0
  O  O16  1  0.28850900  0.28850900  0.53308800  1.0
  O  O17  1  0.44036500  0.05179500  0.25004300  1.0
  O  O18  1  0.18718000  0.81282000  0.50000000  1.0
  O  O19  1  0.69253900  0.30746100  0.00000000  1.0
  O  O20  1  0.05179500  0.44036500  0.25004300  1.0
  O  O21  1  0.30746100  0.69253900  0.00000000  1.0
  F  F22  1  0.97260800  0.97260800  0.22662900  1.0
  F  F23  1  0.02739200  0.02739200  0.77337100  1.0

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