Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780870 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780870

Elements

Sites

Density

4.5583

g/cm³

Volume

258.19

Å³

Cell a

7.3242

Cell b

7.3242

Cell c

6.4338

α Angle

90.00

β Angle

90.00

γ Angle

131.58

Space Group

Amm2

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
26.69	3.3400	97.4	(2,-2,0)
27.73	3.2169	92.6	(0,0,2)
35.62	2.5206	100.0	(2,0,1)
38.87	2.3170	20.0	(2,-2,2)
40.38	2.2334	13.4	(3,-1,0)
41.11	2.1955	12.4	(1,1,2)
42.98	2.1042	6.0	(3,-3,1)
44.36	2.0419	4.6	(1,-1,3)
53.14	1.7234	58.5	(4,-2,1)
54.33	1.6887	54.0	(2,0,3)
54.98	1.6700	16.1	(4,-4,0)
57.28	1.6084	15.0	(0,0,4)
61.77	1.5019	15.3	(2,2,0)
62.68	1.4822	9.1	(4,-4,2)
64.28	1.4492	8.7	(2,-2,4)
68.28	1.3737	39.0	(4,-2,3)
68.50	1.3698	10.7	(4,0,0)
69.01	1.3609	11.1	(2,2,2)
70.90	1.3292	1.1	(5,-3,2)
75.43	1.2603	6.3	(4,0,2)
78.19	1.2224	1.3	(5,-1,1)
80.00	1.1993	5.5	(6,-4,1)
82.89	1.1647	5.7	(2,0,5)
83.43	1.1585	5.8	(4,-4,4)

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Energy Properties

Formation Energy/atom

-1.45456

eV/atom

Energy/atom

-7.32376

eV/atom

Energy above Hull

0.1437

eV/atom

Uncorrected Energy

-6.1325

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

0.8784

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.1445

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.132250

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

0.413

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (3)

aaabzmlc aaadaezk aaadrsre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780870

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780870, 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   7.32424321
_cell_length_b   7.32424321
_cell_length_c   6.43377400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   131.57605334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   258.18841627
_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  0.49020900  0.99867400  0.00000000  1.0
  Fe  Fe1  1  0.00132600  0.50979100  0.00000000  1.0
  Fe  Fe2  1  0.74733300  0.25266700  0.50000000  1.0
  Fe  Fe3  1  0.25833200  0.74166800  0.50000000  1.0
  Fe  Fe4  1  0.00687100  0.99312900  0.00000000  1.0
  Fe  Fe5  1  0.49962400  0.50037600  0.00000000  1.0
  Fe  Fe6  1  0.25087000  0.25869100  0.50000000  1.0
  Fe  Fe7  1  0.74130900  0.74913000  0.50000000  1.0
  O  O8  1  0.15175800  0.84824200  0.00000000  1.0
  O  O9  1  0.65697900  0.34302100  0.00000000  1.0
  O  O10  1  0.50329300  0.00330100  0.69208300  1.0
  O  O11  1  0.99669900  0.49670700  0.69208300  1.0
  O  O12  1  0.50329300  0.00330100  0.30791700  1.0
  O  O13  1  0.24740400  0.24691100  0.80632700  1.0
  O  O14  1  0.75308900  0.75259600  0.80632700  1.0
  O  O15  1  0.99669900  0.49670700  0.30791700  1.0
  O  O16  1  0.34258200  0.65741800  0.00000000  1.0
  O  O17  1  0.59270800  0.40729200  0.50000000  1.0
  O  O18  1  0.40225300  0.59774700  0.50000000  1.0
  O  O19  1  0.90659300  0.09340700  0.50000000  1.0
  O  O20  1  0.24740400  0.24691100  0.19367300  1.0
  O  O21  1  0.75308900  0.75259600  0.19367300  1.0
  F  F22  1  0.84914400  0.15085600  0.00000000  1.0
  F  F23  1  0.10113900  0.89886100  0.50000000  1.0

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