Li3Fe5OF11

High-Entropy Materials HEA

MP-ID: mp-779353 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Fe5OF11

MP-ID

mp-779353

Elements

Sites

Density

3.7021

g/cm³

Volume

235.50

Å³

Cell a

5.3041

Cell b

5.7303

Cell c

9.4359

α Angle

85.25

β Angle

74.23

γ Angle

118.23

Space Group

Point Group

Crystal System

Triclinic

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
10.06	8.7940	33.3	(0,0,1)
18.14	4.8895	13.8	(0,1,0)
18.43	4.8132	100.0	(0,1,1)
19.00	4.6712	13.0	(1,-1,0)
19.21	4.6197	5.1	(1,0,1)
20.20	4.3970	27.3	(0,0,2)
20.24	4.3885	38.2	(1,-1,1)
20.32	4.3704	27.3	(1,0,0)
22.78	3.9044	47.9	(1,-1,-1)
22.91	3.8821	33.4	(0,1,-1)
23.06	3.8571	36.7	(1,0,2)
23.60	3.7699	7.5	(0,1,2)
25.78	3.4562	4.9	(1,0,-1)
25.80	3.4528	3.9	(1,-1,2)
29.80	2.9985	3.6	(1,-1,-2)
30.10	2.9690	4.3	(1,0,3)
30.50	2.9313	3.0	(0,0,3)
30.54	2.9268	2.2	(0,1,-2)
31.37	2.8518	51.4	(1,-2,0)
31.43	2.8464	50.0	(0,1,3)
31.69	2.8234	51.0	(1,1,1)
32.42	2.7615	3.8	(1,-2,-1)
32.81	2.7296	3.3	(1,1,2)
33.61	2.6664	3.6	(1,-2,1)

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Energy Properties

Formation Energy/atom

-2.59568

eV/atom

Energy/atom

-6.29994

eV/atom

Energy above Hull

0.0559

eV/atom

Uncorrected Energy

-5.4475

eV/atom

Volume/atom

11.77

Å³

c/a Ratio

1.7790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.550

Element Family

Metalloid-Nonmetal

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2264

J/mol·K

Ω Parameter

3.4014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2211

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadxarn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779353

Reference Citation

The crystal structure and related material properties of Li3Fe5OF11 were obtained from the Materials Project database (MP-ID: mp-779353, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Fe5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30406658
_cell_length_b   5.73031180
_cell_length_c   9.43586336
_cell_angle_alpha   85.25092187
_cell_angle_beta   74.22762742
_cell_angle_gamma   118.22731844
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe5OF11
_chemical_formula_sum   'Li3 Fe5 O1 F11'
_cell_volume   235.49760021
_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
  Li  Li0  1  0.16670200  0.37453400  0.05721300  1.0
  Li  Li1  1  0.14398100  0.87245700  0.57791000  1.0
  Li  Li2  1  0.87172800  0.64652300  0.92634900  1.0
  Fe  Fe3  1  0.35397900  0.87419100  0.17032100  1.0
  Fe  Fe4  1  0.33046500  0.36319200  0.66821600  1.0
  Fe  Fe5  1  0.62104600  0.60432000  0.33005600  1.0
  Fe  Fe6  1  0.88084100  0.13860100  0.42775200  1.0
  Fe  Fe7  1  0.65463400  0.13348900  0.82922600  1.0
  O  O8  1  0.25356300  0.27754500  0.47759600  1.0
  F  F9  1  0.04801900  0.53692200  0.72877000  1.0
  F  F10  1  0.04278000  0.02012600  0.21651900  1.0
  F  F11  1  0.47248300  0.89765800  0.36969200  1.0
  F  F12  1  0.55138600  0.62167800  0.12109600  1.0
  F  F13  1  0.24943300  0.77374000  0.97152100  1.0
  F  F14  1  0.74589200  0.22023400  0.03486700  1.0
  F  F15  1  0.75555100  0.72367300  0.52905300  1.0
  F  F16  1  0.42888300  0.35441400  0.86704600  1.0
  F  F17  1  0.55240500  0.11536400  0.62824500  1.0
  F  F18  1  0.95803500  0.48784800  0.27479500  1.0
  F  F19  1  0.91819400  0.96349100  0.79375700  1.0

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