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Fe4O5F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753003 · Space group: P1 (#1)

Basic Information

Formula
Fe4O5F3
MP-ID
mp-753003
Elements
3
Sites
24
Density
4.3908
g/cm³
Volume
272.58
ų
Cell a
4.7459
Å
Cell b
7.6972
Å
Cell c
7.7035
Å
α Angle
103.85
°
β Angle
92.52
°
γ Angle
92.36
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
25.67 3.4708 100.0 (1,-1,-1)
27.54 3.2390 93.3 (1,1,1)
29.64 3.0143 1.4 (1,0,-2)
29.68 3.0097 1.8 (1,-2,0)
35.13 2.5546 24.9 (1,2,-2)
35.14 2.5539 24.7 (0,1,-3)
35.16 2.5522 23.2 (0,3,-1)
35.19 2.5507 23.0 (1,-2,2)
37.99 2.3687 8.7 (0,2,2)
38.01 2.3673 8.3 (2,0,0)
39.44 2.2850 8.0 (1,1,-3)
39.51 2.2809 8.7 (1,-3,1)
40.76 2.2138 6.9 (1,3,-1)
40.79 2.2123 7.0 (1,-1,3)
41.43 2.1795 2.6 (1,-2,-2)
41.45 2.1786 2.3 (2,-1,-1)
43.90 2.0622 3.0 (1,2,2)
43.92 2.0615 2.8 (2,1,1)
44.14 2.0519 1.8 (1,-1,-3)
44.15 2.0515 1.7 (2,0,-2)
44.18 2.0500 1.9 (1,-3,-1)
44.20 2.0490 1.9 (2,-2,0)
51.62 1.7707 15.0 (1,0,-4)
51.62 1.7706 15.0 (2,1,-3)
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Energy Properties

Formation Energy/atom
-1.26416
eV/atom
Energy/atom
-6.62779
eV/atom
Energy above Hull
0.6855
eV/atom
Uncorrected Energy
-5.4740
eV/atom
Volume/atom
11.36
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
1.9063
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.006990
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9588
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.657%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8807
smaller = more stable mixing
VEC
5.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9808
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.186
Family
O-rich Multi-Component
Matrix Element
O · 0.417

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753003
Reference Citation

The crystal structure and related material properties of Fe4O5F3 were obtained from the Materials Project database (MP-ID: mp-753003, 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_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74591100
_cell_length_b   7.69720901
_cell_length_c   7.70351919
_cell_angle_alpha   103.84915256
_cell_angle_beta   92.51850923
_cell_angle_gamma   92.36115752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   272.57862132
_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  0.53612200  0.86262900  0.61242400  1.0
  Fe  Fe1  1  0.44537500  0.64031400  0.87950100  1.0
  Fe  Fe2  1  0.51630900  0.34385900  0.10577100  1.0
  Fe  Fe3  1  0.49826900  0.13309600  0.38322600  1.0
  Fe  Fe4  1  0.02420100  0.75831600  0.25783600  1.0
  Fe  Fe5  1  0.98370900  0.51199900  0.49803700  1.0
  Fe  Fe6  1  0.99170300  0.25398200  0.76495600  1.0
  Fe  Fe7  1  0.99682500  0.99349600  0.99755700  1.0
  O  O8  1  0.81693800  0.72141800  0.45907800  1.0
  O  O9  1  0.81583600  0.21121000  0.97361200  1.0
  O  O10  1  0.69449500  0.84538600  0.84228000  1.0
  O  O11  1  0.69094300  0.34307400  0.35084400  1.0
  O  O12  1  0.69610300  0.10235500  0.59709000  1.0
  O  O13  1  0.31855300  0.91209500  0.40781400  1.0
  O  O14  1  0.30472200  0.65654700  0.64232900  1.0
  O  O15  1  0.29893500  0.14361800  0.16297300  1.0
  O  O16  1  0.30845700  0.40273100  0.90217600  1.0
  O  O17  1  0.17767700  0.78167800  0.03296500  1.0
  F  F18  1  0.80819600  0.47606700  0.72466400  1.0
  F  F19  1  0.79642100  0.96844400  0.22361300  1.0
  F  F20  1  0.69861400  0.59705100  0.09685100  1.0
  F  F21  1  0.19920000  0.02982300  0.77848300  1.0
  F  F22  1  0.19699200  0.52418700  0.27137700  1.0
  F  F23  1  0.18540800  0.28662600  0.53454400  1.0
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