Li3FeNi3O8

High-Entropy Materials HEA

MP-ID: mp-761063 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li3FeNi3O8

MP-ID

mp-761063

Elements

Sites

Density

4.6377

g/cm³

Volume

272.65

Å³

Cell a

5.7786

Cell b

5.7786

Cell c

9.4285

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.82	4.7143	50.3	(0,0,0,2)
20.09	4.4203	100.0	(1,0,-1,1)
25.97	3.4315	37.2	(1,0,-1,2)
33.67	2.6615	36.1	(1,0,-1,3)
35.89	2.5022	20.4	(2,0,-2,0)
36.47	2.4634	41.2	(2,-1,-1,2)
37.18	2.4185	64.2	(2,0,-2,1)
38.18	2.3571	10.1	(0,0,0,4)
40.83	2.2102	37.7	(2,0,-2,2)
46.38	1.9576	26.3	(2,-2,0,3)
46.38	1.9576	52.7	(2,0,-2,3)
49.13	1.8545	9.3	(3,-1,-2,1)
49.93	1.8264	2.9	(2,-1,-1,4)
51.81	1.7646	1.0	(1,0,-1,5)
52.10	1.7555	11.5	(3,-1,-2,2)
53.40	1.7157	26.7	(2,0,-2,4)
56.81	1.6206	19.2	(3,-1,-2,3)
58.71	1.5726	9.6	(3,0,-3,2)
58.76	1.5714	3.0	(0,0,0,6)
61.58	1.5059	14.4	(2,-2,0,5)
61.58	1.5059	28.8	(2,0,-2,5)
61.89	1.4993	1.4	(1,0,-1,6)
64.50	1.4446	42.7	(4,-2,-2,0)
67.85	1.3812	8.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.43107

eV/atom

Energy/atom

-6.17247

eV/atom

Energy above Hull

0.0577

eV/atom

Uncorrected Energy

-5.1475

eV/atom

Volume/atom

9.09

Å³

c/a Ratio

1.6316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0048

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.051360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

6.6238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0157

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.853

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbsw aaacxigg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761063

Reference Citation

The crystal structure and related material properties of Li3FeNi3O8 were obtained from the Materials Project database (MP-ID: mp-761063, 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_Li3FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77855215
_cell_length_b   5.77855215
_cell_length_c   9.42853400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000169
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeNi3O8
_chemical_formula_sum   'Li6 Fe2 Ni6 O16'
_cell_volume   272.65462537
_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  0.83255000  0.16745000  0.55167700  1.0
  Li  Li1  1  0.83255000  0.66509900  0.55167700  1.0
  Li  Li2  1  0.33490100  0.16745000  0.55167700  1.0
  Li  Li3  1  0.66509900  0.83255000  0.05167700  1.0
  Li  Li4  1  0.16745000  0.33490100  0.05167700  1.0
  Li  Li5  1  0.16745000  0.83255000  0.05167700  1.0
  Fe  Fe6  1  0.66666700  0.33333300  0.01388100  1.0
  Fe  Fe7  1  0.33333300  0.66666700  0.51388100  1.0
  Ni  Ni8  1  0.83193800  0.16806200  0.28668600  1.0
  Ni  Ni9  1  0.83193800  0.66387600  0.28668600  1.0
  Ni  Ni10  1  0.33612400  0.16806200  0.28668600  1.0
  Ni  Ni11  1  0.66387600  0.83193800  0.78668600  1.0
  Ni  Ni12  1  0.16806200  0.33612400  0.78668600  1.0
  Ni  Ni13  1  0.16806200  0.83193800  0.78668600  1.0
  O  O14  1  0.00000000  0.00000000  0.68760100  1.0
  O  O15  1  0.00000000  0.00000000  0.18760100  1.0
  O  O16  1  0.83597700  0.16402300  0.91124500  1.0
  O  O17  1  0.97011600  0.48505800  0.14693100  1.0
  O  O18  1  0.83597700  0.67195400  0.91124500  1.0
  O  O19  1  0.66666700  0.33333300  0.39366600  1.0
  O  O20  1  0.51494200  0.02988400  0.14693100  1.0
  O  O21  1  0.51494200  0.48505800  0.14693100  1.0
  O  O22  1  0.67195400  0.83597700  0.41124500  1.0
  O  O23  1  0.32804600  0.16402300  0.91124500  1.0
  O  O24  1  0.48505800  0.51494200  0.64693100  1.0
  O  O25  1  0.33333300  0.66666700  0.89366600  1.0
  O  O26  1  0.48505800  0.97011600  0.64693100  1.0
  O  O27  1  0.16402300  0.32804600  0.41124500  1.0
  O  O28  1  0.02988400  0.51494200  0.64693100  1.0
  O  O29  1  0.16402300  0.83597700  0.41124500  1.0

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