Li2Fe4O3F8

High-Entropy Materials HEA

MP-ID: mp-807760 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe4O3F8

MP-ID

mp-807760

Elements

Sites

Density

3.5073

g/cm³

Volume

207.02

Å³

Cell a

6.6780

Cell b

6.8610

Cell c

5.0815

α Angle

105.74

β Angle

96.67

γ Angle

108.64

Space Group

P-1

Point Group

-1

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
14.36	6.1692	97.9	(1,0,0)
14.42	6.1422	4.5	(0,1,0)
18.61	4.7683	33.0	(0,0,1)
19.47	4.5592	4.4	(0,1,-1)
20.86	4.2590	48.6	(1,0,-1)
23.90	3.7225	100.0	(1,1,0)
24.97	3.5660	27.1	(1,1,-1)
25.92	3.4374	55.3	(1,-1,-1)
26.04	3.4222	20.0	(1,0,1)
27.17	3.2820	43.6	(2,-1,0)
27.18	3.2814	4.7	(0,1,1)
27.27	3.2698	40.5	(1,-2,0)
28.97	3.0824	20.5	(0,2,-1)
32.14	2.7848	7.6	(2,-1,-1)
32.73	2.7360	8.5	(2,-2,0)
34.11	2.6289	8.6	(2,-1,1)
35.18	2.5511	1.1	(1,1,1)
35.65	2.5184	28.3	(0,1,-2)
36.28	2.4764	4.4	(2,-2,1)
37.11	2.4227	10.8	(2,1,0)
37.19	2.4178	6.0	(1,2,0)
37.41	2.4037	13.2	(1,1,-2)
37.73	2.3841	13.1	(0,0,2)
38.11	2.3614	7.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.61667

eV/atom

Energy/atom

-5.60834

eV/atom

Energy above Hull

0.8862

eV/atom

Uncorrected Energy

-4.7389

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

0.7609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.4828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.089280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4178

J/mol·K

Ω Parameter

4.8394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1347

smaller = more stable mixing

VEC

5.059

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9039

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtyxs aaabwcja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807760

Reference Citation

The crystal structure and related material properties of Li2Fe4O3F8 were obtained from the Materials Project database (MP-ID: mp-807760, 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_Li2Fe4O3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67797600
_cell_length_b   6.86098609
_cell_length_c   5.08146598
_cell_angle_alpha   105.74208467
_cell_angle_beta   96.67447484
_cell_angle_gamma   108.63559749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe4O3F8
_chemical_formula_sum   'Li2 Fe4 O3 F8'
_cell_volume   207.01609316
_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  0.39106400  0.66336500  0.17920200  1.0
  Li  Li1  1  0.60893600  0.33663500  0.82079800  1.0
  Fe  Fe2  1  0.97179700  0.90928500  0.24976200  1.0
  Fe  Fe3  1  0.75907800  0.34459100  0.37782700  1.0
  Fe  Fe4  1  0.24092200  0.65540900  0.62217300  1.0
  Fe  Fe5  1  0.02820300  0.09071500  0.75023800  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.94980500  0.73567200  0.52815600  1.0
  O  O8  1  0.05019500  0.26432800  0.47184400  1.0
  F  F9  1  0.80125500  0.48636400  0.11627400  1.0
  F  F10  1  0.66173900  0.94621600  0.20379100  1.0
  F  F11  1  0.47803000  0.37218800  0.28870100  1.0
  F  F12  1  0.25458500  0.80388600  0.35789500  1.0
  F  F13  1  0.74541500  0.19611400  0.64210500  1.0
  F  F14  1  0.52197000  0.62781200  0.71129900  1.0
  F  F15  1  0.33826100  0.05378400  0.79620900  1.0
  F  F16  1  0.19874500  0.51363600  0.88372600  1.0

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