Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850996 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-850996

Elements

Sites

Density

4.5548

g/cm³

Volume

258.39

Å³

Cell a

5.5215

Cell b

5.5257

Cell c

8.8919

α Angle

85.81

β Angle

85.84

γ Angle

73.01

Space Group

Point Group

Crystal System

Triclinic

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
27.14	3.2859	100.0	(1,-1,0)
27.18	3.2809	98.9	(1,1,2)
35.65	2.5187	25.6	(1,0,-3)
35.65	2.5184	25.6	(0,1,-3)
35.67	2.5168	25.5	(1,2,-1)
35.69	2.5158	25.4	(2,1,-1)
38.77	2.3227	10.4	(0,2,2)
38.80	2.3207	10.5	(2,0,2)
40.75	2.2141	6.5	(0,2,-2)
40.76	2.2138	6.6	(0,0,4)
40.76	2.2136	6.6	(2,0,-2)
40.82	2.2108	6.5	(2,2,0)
43.54	2.0784	2.5	(1,-2,-1)
43.57	2.0774	2.7	(2,-1,1)
43.60	2.0759	2.7	(1,2,3)
43.62	2.0748	2.8	(2,1,3)
53.67	1.7079	14.5	(2,-1,-3)
53.67	1.7076	14.5	(1,-2,3)
53.68	1.7076	14.4	(0,3,-1)
53.69	1.7073	14.4	(0,1,5)
53.70	1.7068	14.4	(1,0,5)
53.71	1.7066	14.5	(3,0,-1)
53.75	1.7053	14.1	(2,3,1)
53.78	1.7046	14.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.45961

eV/atom

Energy/atom

-7.32881

eV/atom

Energy above Hull

0.1387

eV/atom

Uncorrected Energy

-6.1376

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.6104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.0542

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.131800

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

0.417

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaadrrai aaaegich

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850996

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-850996, 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   5.52152700
_cell_length_b   5.52572563
_cell_length_c   8.89185942
_cell_angle_alpha   85.80880509
_cell_angle_beta   85.83847255
_cell_angle_gamma   73.00912740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   258.38581574
_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  0.11374600  0.12525200  0.38164900  1.0
  Fe  Fe1  1  0.37273900  0.38800600  0.11829800  1.0
  Fe  Fe2  1  0.49127700  0.49863500  0.49748500  1.0
  Fe  Fe3  1  0.26104600  0.26091600  0.75160500  1.0
  Fe  Fe4  1  0.76871600  0.72700900  0.24882700  1.0
  Fe  Fe5  1  0.62957800  0.63233600  0.87562200  1.0
  Fe  Fe6  1  0.86140000  0.86570400  0.61690500  1.0
  Fe  Fe7  1  0.00107500  0.00852400  0.01020600  1.0
  O  O8  1  0.06661300  0.42681200  0.25073100  1.0
  O  O9  1  0.18240100  0.80854200  0.50288100  1.0
  O  O10  1  0.27724000  0.27952900  0.52803600  1.0
  O  O11  1  0.52639900  0.52422400  0.27853900  1.0
  O  O12  1  0.78503600  0.77989100  0.03230000  1.0
  O  O13  1  0.47496500  0.48222900  0.71496500  1.0
  O  O14  1  0.22347200  0.22507000  0.97125200  1.0
  O  O15  1  0.71259000  0.71091300  0.46638400  1.0
  O  O16  1  0.97081000  0.96511400  0.22991000  1.0
  O  O17  1  0.55991300  0.94511300  0.75030300  1.0
  O  O18  1  0.79686900  0.18608800  0.50602100  1.0
  O  O19  1  0.31230300  0.70523600  0.99330500  1.0
  O  O20  1  0.94149000  0.56253600  0.75029000  1.0
  O  O21  1  0.69525000  0.31439700  0.99685200  1.0
  F  F22  1  0.44775900  0.04692800  0.25009500  1.0
  F  F23  1  0.02731200  0.03099400  0.77753600  1.0

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