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Li6FeO5F

High-Entropy Materials HEA

MP-ID: mp-764903 · Space group: P1 (#1)

Basic Information

Formula
Li6FeO5F
MP-ID
mp-764903
Elements
4
Sites
26
Density
2.2786
g/cm³
Volume
286.38
ų
Cell a
5.5306
Å
Cell b
5.6206
Å
Cell c
10.5469
Å
α Angle
91.39
°
β Angle
89.87
°
γ Angle
119.09
°
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
16.82 5.2716 66.6 (0,0,2)
18.07 4.9097 77.2 (0,1,0)
18.36 4.8325 99.2 (1,0,0)
18.46 4.8051 100.0 (1,-1,0)
20.13 4.4112 4.3 (1,0,-1)
20.19 4.3975 1.6 (1,-1,1)
20.30 4.3751 1.6 (1,0,1)
20.43 4.3477 1.6 (1,-1,-1)
24.45 3.6411 45.0 (0,1,-2)
24.86 3.5816 55.8 (1,0,-2)
24.88 3.5782 49.9 (1,-1,2)
25.11 3.5464 76.7 (0,1,2)
25.13 3.5431 60.9 (1,0,2)
25.27 3.5249 74.9 (1,-1,-2)
31.67 2.8250 48.1 (1,1,0)
31.86 2.8086 51.5 (1,-2,0)
32.38 2.7652 49.1 (2,-1,0)
32.64 2.7436 14.4 (1,1,-1)
32.80 2.7303 14.0 (1,-2,1)
33.00 2.7142 16.1 (1,1,1)
33.21 2.6980 15.2 (1,-2,-1)
33.48 2.6764 12.1 (2,-1,1)
33.52 2.6731 11.9 (2,-1,-1)
34.01 2.6358 98.8 (0,0,4)
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Energy Properties

Formation Energy/atom
-1.99405
eV/atom
Energy/atom
-5.57696
eV/atom
Energy above Hull
0.0924
eV/atom
Uncorrected Energy
-5.1037
eV/atom
Volume/atom
11.01
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
5.9991
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.020950
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.462
Element Family
Alkali-AlkEarth
Solute Fraction
0.538
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1190
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3031
J/mol·K
Ω Parameter
2.4494
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.529%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2378
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.420
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8072
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-764903
Reference Citation

The crystal structure and related material properties of Li6FeO5F were obtained from the Materials Project database (MP-ID: mp-764903, 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_Li6FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53055200
_cell_length_b   5.62061638
_cell_length_c   10.54690067
_cell_angle_alpha   91.38646010
_cell_angle_beta   89.86866436
_cell_angle_gamma   119.09355326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6FeO5F
_chemical_formula_sum   'Li12 Fe2 O10 F2'
_cell_volume   286.38483051
_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
  Li  Li0  1  0.97857200  0.31976800  0.23755600  1.0
  Li  Li1  1  0.65667900  0.33029500  0.07095700  1.0
  Li  Li2  1  0.68473200  0.32545300  0.56764400  1.0
  Li  Li3  1  0.73934000  0.71656700  0.23597900  1.0
  Li  Li4  1  0.33670000  0.97597000  0.25774400  1.0
  Li  Li5  1  0.38455900  0.38131700  0.36422300  1.0
  Li  Li6  1  0.63459600  0.96183900  0.74767200  1.0
  Li  Li7  1  0.33675800  0.32496000  0.74072600  1.0
  Li  Li8  1  0.34705400  0.66552000  0.06768100  1.0
  Li  Li9  1  0.32533400  0.65803800  0.57453100  1.0
  Li  Li10  1  0.99411700  0.37920800  0.86269900  1.0
  Li  Li11  1  0.98993400  0.72333500  0.74339600  1.0
  Fe  Fe12  1  0.00864400  0.00150400  0.99919900  1.0
  Fe  Fe13  1  0.99926900  0.99827600  0.49921300  1.0
  O  O14  1  0.98590200  0.02877700  0.82867900  1.0
  O  O15  1  0.02795900  0.03884000  0.32941500  1.0
  O  O16  1  0.68258800  0.97319300  0.55456800  1.0
  O  O17  1  0.99468400  0.70065700  0.56158400  1.0
  O  O18  1  0.65055700  0.34025600  0.26606300  1.0
  O  O19  1  0.71462200  0.69359900  0.04858600  1.0
  O  O20  1  0.32045000  0.30239100  0.54423900  1.0
  O  O21  1  0.28756200  0.64367200  0.76504000  1.0
  O  O22  1  0.00802100  0.31714700  0.04361100  1.0
  O  O23  1  0.29682600  0.99432400  0.07344000  1.0
  F  F24  1  0.68096000  0.33393100  0.76632800  1.0
  F  F25  1  0.34766100  0.64454100  0.26689600  1.0
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