LiFeOF

High-Entropy Materials HEA

MP-ID: mp-775022 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LiFeOF

MP-ID

mp-775022

Elements

Sites

Density

4.0221

g/cm³

Volume

80.74

Å³

Cell a

4.1643

Cell b

4.2947

Cell c

4.5157

α Angle

90.03

β Angle

89.98

γ Angle

88.78

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.66	4.5157	100.0	(0,0,1)
29.57	3.0214	44.3	(1,1,0)
30.22	2.9575	41.8	(1,-1,0)
35.76	2.5112	6.3	(1,1,-1)
35.76	2.5111	6.3	(1,1,1)
36.30	2.4748	6.0	(1,-1,1)
36.32	2.4734	6.0	(1,-1,-1)
39.93	2.2578	58.0	(0,0,2)
42.09	2.1469	49.1	(0,2,0)
43.47	2.0817	44.2	(2,0,0)
46.85	1.9392	9.1	(0,2,-1)
46.87	1.9385	9.1	(0,2,1)
48.13	1.8907	8.3	(2,0,1)
48.14	1.8902	8.3	(2,0,-1)
50.46	1.8086	9.2	(1,1,-2)
50.46	1.8086	9.2	(1,1,2)
50.86	1.7952	8.9	(1,-1,2)
50.90	1.7941	8.9	(1,-1,-2)
59.39	1.5562	15.2	(0,2,-2)
59.42	1.5555	15.1	(0,2,2)
60.48	1.5308	14.2	(2,0,2)
60.51	1.5301	14.2	(2,0,-2)
61.37	1.5107	13.5	(2,2,0)
61.62	1.5052	3.7	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.23362

eV/atom

Energy/atom

-6.54399

eV/atom

Energy above Hull

0.0893

eV/atom

Uncorrected Energy

-5.6927

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

1.0844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.7351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2062

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujjj aaacuvff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775022

Reference Citation

The crystal structure and related material properties of LiFeOF were obtained from the Materials Project database (MP-ID: mp-775022, 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_LiFeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16426139
_cell_length_b   4.29468864
_cell_length_c   4.51564674
_cell_angle_alpha   90.02574440
_cell_angle_beta   89.97752587
_cell_angle_gamma   88.77532449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeOF
_chemical_formula_sum   'Li2 Fe2 O2 F2'
_cell_volume   80.74029463
_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  0.75756200  0.25747800  0.75020500  1.0
  Li  Li1  1  0.25756200  0.75747800  0.75018500  1.0
  Fe  Fe2  1  0.75767300  0.75757900  0.24643600  1.0
  Fe  Fe3  1  0.25767100  0.25757700  0.24643000  1.0
  O  O4  1  0.75769800  0.25757400  0.24306500  1.0
  O  O5  1  0.25769500  0.75757300  0.24308900  1.0
  F  F6  1  0.75761800  0.75759700  0.74500400  1.0
  F  F7  1  0.25761900  0.25759700  0.74500900  1.0

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