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Fe7O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1178254 · Space group: Amm2 (#38)

Basic Information

Formula
Fe7O7F
MP-ID
mp-1178254
Elements
3
Sites
15
Density
4.5173
g/cm³
Volume
191.85
ų
Cell a
3.5385
Å
Cell b
3.5385
Å
Cell c
17.6343
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.67
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.01 17.6343 58.1 (0,0,0,1)
10.03 8.8172 13.7 (0,0,0,2)
15.07 5.8781 5.8 (0,0,0,3)
20.14 4.4086 4.1 (0,0,0,4)
25.25 3.5269 4.1 (0,0,0,5)
29.04 3.0746 100.0 (1,0,-1,0)
29.19 3.0593 47.3 (1,-1,0,0)
29.49 3.0289 9.3 (1,0,-1,1)
29.64 3.0142 4.3 (1,-1,0,1)
30.41 2.9391 4.6 (0,0,0,6)
30.80 2.9032 10.2 (1,0,-1,2)
30.94 2.8902 5.1 (1,-1,0,2)
32.87 2.7244 12.3 (1,0,-1,3)
33.01 2.7137 6.5 (1,-1,0,3)
35.60 2.5219 76.4 (1,0,-1,4)
35.64 2.5192 9.7 (0,0,0,7)
35.72 2.5134 41.6 (1,-1,0,4)
38.86 2.3176 1.8 (1,0,-1,5)
40.94 2.2043 61.5 (0,0,0,8)
42.55 2.1245 2.1 (1,0,-1,6)
46.61 1.9486 4.3 (1,0,-1,7)
46.71 1.9447 2.1 (1,-1,0,7)
50.98 1.7915 30.9 (1,0,-1,8)
51.07 1.7884 14.6 (1,-1,0,8)
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Energy Properties

Formation Energy/atom
-1.52588
eV/atom
Energy/atom
-7.91524
eV/atom
Energy above Hull
0.1041
eV/atom
Uncorrected Energy
-6.5110
eV/atom
Volume/atom
12.79
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
29.0004
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.151160
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.467
Element Family
3d-TM
Solute Fraction
0.533
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8919
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4150
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.319%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8470
smaller = more stable mixing
VEC
5.933
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8118
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.467

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1178254
Reference Citation

The crystal structure and related material properties of Fe7O7F were obtained from the Materials Project database (MP-ID: mp-1178254, 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_Fe7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53847386
_cell_length_b   3.53847386
_cell_length_c   17.63431700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.66758198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7O7F
_chemical_formula_sum   'Fe7 O7 F1'
_cell_volume   191.85197573
_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  0.67013500  0.32986500  0.12824300  1.0
  Fe  Fe1  1  0.67020400  0.32979600  0.61215000  1.0
  Fe  Fe2  1  0.67013500  0.32986500  0.87175700  1.0
  Fe  Fe3  1  0.67020400  0.32979600  0.38785000  1.0
  Fe  Fe4  1  0.34020100  0.65979900  0.74506600  1.0
  Fe  Fe5  1  0.34020100  0.65979900  0.25493400  1.0
  Fe  Fe6  1  0.34060700  0.65939300  0.00000000  1.0
  O  O7  1  0.66383100  0.33616900  0.00000000  1.0
  O  O8  1  0.66520000  0.33480000  0.74215300  1.0
  O  O9  1  0.66520000  0.33480000  0.25784700  1.0
  O  O10  1  0.32089600  0.67910400  0.12760400  1.0
  O  O11  1  0.32089600  0.67910400  0.87239600  1.0
  O  O12  1  0.33626900  0.66373100  0.62315000  1.0
  O  O13  1  0.33626900  0.66373100  0.37685000  1.0
  F  F14  1  0.66813700  0.33186300  0.50000000  1.0
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