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Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759590 · Space group: Imm2 (#44)

Basic Information

Formula
Fe4O7F
MP-ID
mp-759590
Elements
3
Sites
12
Density
4.5646
g/cm³
Volume
128.92
ų
Cell a
5.5208
Å
Cell b
5.5208
Å
Cell c
5.5208
Å
α Angle
113.78
°
β Angle
108.70
°
γ Angle
106.03
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.84 3.3213 94.2 (1,1,-1)
27.73 3.2176 92.1 (1,-1,1)
33.81 2.6511 1.1 (1,1,0)
35.54 2.5257 100.0 (0,1,1)
38.97 2.3110 19.3 (2,0,0)
40.40 2.2327 13.7 (0,2,0)
41.02 2.2004 12.5 (0,0,2)
43.21 2.0938 5.7 (2,1,-1)
43.54 2.0786 1.2 (1,2,-1)
44.38 2.0413 4.5 (2,-1,1)
52.40 1.7460 1.3 (2,1,0)
53.26 1.7199 56.1 (1,2,0)
54.26 1.6905 53.9 (1,0,2)
55.32 1.6607 15.5 (2,2,-2)
57.26 1.6088 14.9 (2,-2,2)
61.49 1.5079 15.4 (2,-2,-2)
62.99 1.4757 8.8 (3,1,-1)
64.34 1.4479 8.5 (3,-1,1)
68.32 1.3730 10.5 (1,-3,-1)
68.37 1.3720 37.7 (2,1,1)
68.75 1.3654 11.0 (1,-1,-3)
71.13 1.3255 1.1 (2,2,0)
75.25 1.2629 6.1 (0,2,2)
78.11 1.2236 1.2 (0,3,1)
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Energy Properties

Formation Energy/atom
-1.46033
eV/atom
Energy/atom
-7.32953
eV/atom
Energy above Hull
0.1379
eV/atom
Uncorrected Energy
-6.1383
eV/atom
Volume/atom
10.74
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
17.1609
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.133110
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.417
Family
O-rich Multi-Component
Matrix Element
O · 0.583

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759590
Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-759590, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52082622
_cell_length_b   5.52082622
_cell_length_c   5.52082622
_cell_angle_alpha   113.77817062
_cell_angle_beta   108.70214338
_cell_angle_gamma   106.03085066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe4 O7 F1'
_cell_volume   128.91782156
_cell_formula_units_Z   1
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  0.73000400  0.73000400  0.00000000  1.0
  Fe  Fe1  1  0.75611700  0.25611700  0.50000000  1.0
  Fe  Fe2  1  0.25842700  0.51622000  0.25779300  1.0
  Fe  Fe3  1  0.25842700  0.00063400  0.74220700  1.0
  O  O4  1  0.45212600  0.95212600  0.50000000  1.0
  O  O5  1  0.43246500  0.43246500  0.00000000  1.0
  O  O6  1  0.94307900  0.49731500  0.93993200  1.0
  O  O7  1  0.94307900  0.00314700  0.44576400  1.0
  O  O8  1  0.55738300  0.49731500  0.55423600  1.0
  O  O9  1  0.55738300  0.00314700  0.06006800  1.0
  O  O10  1  0.06484500  0.56484500  0.50000000  1.0
  F  F11  1  0.04666400  0.04666400  0.00000000  1.0
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