LiFeOF2

High-Entropy Materials HEA

MP-ID: mp-807581 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiFeOF2

MP-ID

mp-807581

Elements

Sites

Density

3.5997

g/cm³

Volume

215.49

Å³

Cell a

5.1464

Cell b

5.5307

Cell c

8.9349

α Angle

106.34

β Angle

88.54

γ Angle

117.19

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
10.39	8.5112	90.2	(0,0,1)
18.63	4.7616	38.8	(0,1,-1)
18.93	4.6878	24.1	(0,1,0)
19.54	4.5441	25.4	(1,0,0)
19.83	4.4761	25.1	(1,-1,0)
20.79	4.2734	83.7	(1,-1,1)
20.87	4.2556	51.3	(0,0,2)
21.02	4.2264	37.7	(1,0,-1)
23.28	3.8214	33.5	(1,0,1)
23.59	3.7712	8.6	(0,1,-2)
23.99	3.7095	31.2	(1,-1,-1)
24.30	3.6634	9.8	(0,1,1)
26.32	3.3861	20.1	(1,-1,2)
26.92	3.3123	9.0	(1,0,-2)
30.46	2.9343	9.9	(1,0,2)
31.38	2.8509	8.5	(1,-1,-2)
31.52	2.8383	2.5	(0,1,-3)
31.53	2.8371	8.0	(0,0,3)
32.32	2.7702	20.1	(1,1,-1)
32.42	2.7615	15.9	(0,1,2)
33.28	2.6923	13.5	(1,1,0)
33.83	2.6499	3.8	(1,-2,0)
34.42	2.6057	19.1	(1,-1,3)
34.66	2.5880	22.4	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.98459

eV/atom

Energy/atom

-4.81581

eV/atom

Energy above Hull

1.5734

eV/atom

Uncorrected Energy

-4.0424

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.7361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

3.3595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2197

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtyqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807581

Reference Citation

The crystal structure and related material properties of LiFeOF2 were obtained from the Materials Project database (MP-ID: mp-807581, 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_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14643000
_cell_length_b   5.53072605
_cell_length_c   8.93491499
_cell_angle_alpha   106.33940922
_cell_angle_beta   88.54316333
_cell_angle_gamma   117.19116670
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeOF2
_chemical_formula_sum   'Li4 Fe4 O4 F8'
_cell_volume   215.48667751
_cell_formula_units_Z   4
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  0.02540700  0.73943900  0.67399800  1.0
  Li  Li1  1  0.97470000  0.28530700  0.32548200  1.0
  Li  Li2  1  0.45905800  0.34832100  0.79034100  1.0
  Li  Li3  1  0.30907800  0.69835000  0.42896100  1.0
  Fe  Fe4  1  0.73461900  0.29086800  0.58349300  1.0
  Fe  Fe5  1  0.23019800  0.23362700  0.09630600  1.0
  Fe  Fe6  1  0.53915000  0.73078200  0.16365700  1.0
  Fe  Fe7  1  0.76817600  0.67168900  0.92927800  1.0
  O  O8  1  0.76800600  0.82571800  0.72604700  1.0
  O  O9  1  0.28701600  0.79029500  0.21977400  1.0
  O  O10  1  0.64018000  0.52571200  0.10631200  1.0
  O  O11  1  0.80798200  0.19811700  0.04325800  1.0
  F  F12  1  0.79608700  0.48244100  0.37643000  1.0
  F  F13  1  0.73184100  0.78149700  0.48140500  1.0
  F  F14  1  0.20845000  0.83922500  0.96370400  1.0
  F  F15  1  0.30394900  0.19470300  0.53649800  1.0
  F  F16  1  0.30561400  0.48758800  0.88076400  1.0
  F  F17  1  0.16448200  0.50445100  0.61277600  1.0
  F  F18  1  0.71542200  0.18230800  0.78228200  1.0
  F  F19  1  0.23058400  0.18955900  0.27923400  1.0

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