Li4FeO3F

High-Entropy Materials HEA

MP-ID: mp-807564 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4FeO3F

MP-ID

mp-807564

Elements

Sites

Density

2.6086

g/cm³

Volume

191.74

Å³

Cell a

5.2822

Cell b

5.3572

Cell c

7.8292

α Angle

109.59

β Angle

83.30

γ Angle

113.25

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
18.28	4.8524	9.4	(1,0,0)
19.00	4.6698	96.2	(0,1,-1)
19.01	4.6682	15.9	(0,1,0)
20.79	4.2720	100.0	(1,-1,0)
20.98	4.2339	1.7	(1,-1,1)
21.74	4.0880	60.3	(1,0,-1)
22.11	4.0201	48.0	(1,0,1)
24.14	3.6873	22.4	(0,0,2)
25.60	3.4794	59.5	(0,1,-2)
25.62	3.4775	32.2	(0,1,1)
26.83	3.3226	12.1	(1,-1,-1)
27.28	3.2695	15.2	(1,-1,2)
30.17	2.9620	20.0	(1,0,-2)
30.72	2.9104	3.5	(1,0,2)
31.09	2.8763	78.3	(1,1,-1)
34.82	2.5764	15.1	(2,-1,1)
35.47	2.5309	5.0	(0,1,-3)
35.49	2.5296	1.5	(0,1,2)
35.52	2.5270	14.8	(1,1,-2)
35.79	2.5087	20.5	(1,-2,0)
35.89	2.5020	15.9	(1,1,1)
36.02	2.4937	6.4	(1,-2,2)
36.29	2.4758	14.6	(1,-1,-2)
36.51	2.4610	54.2	(0,2,-1)

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Energy Properties

Formation Energy/atom

0.86972

eV/atom

Energy/atom

-2.78186

eV/atom

Energy above Hull

3.1396

eV/atom

Uncorrected Energy

-2.3249

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

1.4822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9440

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

2.1838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2412

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.975

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtyqe aaabwccb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807564

Reference Citation

The crystal structure and related material properties of Li4FeO3F were obtained from the Materials Project database (MP-ID: mp-807564, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28221800
_cell_length_b   5.35723801
_cell_length_c   7.82918234
_cell_angle_alpha   109.59256290
_cell_angle_beta   83.30448356
_cell_angle_gamma   113.25263317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4FeO3F
_chemical_formula_sum   'Li8 Fe2 O6 F2'
_cell_volume   191.73752125
_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  0.76061800  0.12788700  0.92156900  1.0
  Li  Li1  1  0.25666200  0.57692800  0.91690300  1.0
  Li  Li2  1  0.21640500  0.46111000  0.71487800  1.0
  Li  Li3  1  0.74669900  0.75391400  0.50425000  1.0
  Li  Li4  1  0.23770900  0.26272700  0.50035200  1.0
  Li  Li5  1  0.78488400  0.53416000  0.27915300  1.0
  Li  Li6  1  0.74373800  0.43499000  0.08174600  1.0
  Li  Li7  1  0.26033100  0.87769400  0.05186200  1.0
  Fe  Fe8  1  0.78084500  0.85690300  0.73799300  1.0
  Fe  Fe9  1  0.23501500  0.11717800  0.28899700  1.0
  O  O10  1  0.97096900  0.94694200  0.87880600  1.0
  O  O11  1  0.50683500  0.40767800  0.89661100  1.0
  O  O12  1  0.00206000  0.72731600  0.69761700  1.0
  O  O13  1  0.34281700  0.67683500  0.49192500  1.0
  O  O14  1  0.99806300  0.27167200  0.30657200  1.0
  O  O15  1  0.48876100  0.57718800  0.11031000  1.0
  F  F16  1  0.65746800  0.33190300  0.49908800  1.0
  F  F17  1  0.01012100  0.05697800  0.12136600  1.0

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