Li5FeNi3O8

High-Entropy Materials HEA

MP-ID: mp-759765 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Li5FeNi3O8

MP-ID

mp-759765

Elements

Sites

Density

4.3998

g/cm³

Volume

297.88

Å³

Cell a

5.9180

Cell b

5.9180

Cell c

9.7432

α Angle

89.41

β Angle

89.41

γ Angle

119.18

Space Group

Point Group

Crystal System

Monoclinic

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
18.21	4.8706	100.0	(0,0,0,2)
19.30	4.5979	57.7	(1,0,-1,1)
19.59	4.5311	55.0	(1,0,-1,-1)
19.64	4.5208	60.5	(1,-1,0,1)
24.90	3.5757	18.5	(1,0,-1,2)
25.28	3.5236	16.8	(1,-1,0,2)
25.35	3.5131	19.2	(1,0,-1,-2)
32.30	2.7713	17.2	(1,0,-1,3)
32.69	2.7396	15.2	(1,-1,0,3)
32.84	2.7275	15.9	(1,0,-1,-3)
34.73	2.5832	22.3	(2,0,-2,0)
34.84	2.5750	16.7	(1,1,-2,2)
35.17	2.5519	12.8	(2,-2,0,0)
35.34	2.5400	28.3	(2,-1,-1,2)
35.51	2.5283	13.3	(1,1,-2,-2)
35.67	2.5173	29.3	(2,-1,-1,-2)
35.81	2.5079	41.7	(2,0,-2,1)
36.13	2.4860	42.9	(2,0,-2,-1)
36.40	2.4686	33.9	(2,-2,0,1)
36.91	2.4353	21.8	(0,0,0,4)
39.19	2.2990	21.4	(2,0,-2,2)
39.79	2.2656	21.8	(2,0,-2,-2)
39.88	2.2604	21.0	(2,-2,0,2)
44.43	2.0391	65.6	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.61119

eV/atom

Energy/atom

-6.01935

eV/atom

Energy above Hull

0.0665

eV/atom

Uncorrected Energy

-5.1149

eV/atom

Volume/atom

8.76

Å³

c/a Ratio

1.6464

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

1.1874

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8722

J/mol·K

Ω Parameter

5.3561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0776

smaller = more stable mixing

VEC

4.412

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.052

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8565

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzwi aaadyzvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759765

Reference Citation

The crystal structure and related material properties of Li5FeNi3O8 were obtained from the Materials Project database (MP-ID: mp-759765, 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_Li5FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91799085
_cell_length_b   5.91799085
_cell_length_c   9.74323368
_cell_angle_alpha   89.40567701
_cell_angle_beta   89.40567701
_cell_angle_gamma   119.17631820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5FeNi3O8
_chemical_formula_sum   'Li10 Fe2 Ni6 O16'
_cell_volume   297.87650834
_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  0.18630700  0.80240300  0.55683700  1.0
  Li  Li1  1  0.31643100  0.64019400  0.77535500  1.0
  Li  Li2  1  0.58566600  0.78380400  0.54993700  1.0
  Li  Li3  1  0.97751100  0.98421800  0.48470300  1.0
  Li  Li4  1  0.98421800  0.97751100  0.98470300  1.0
  Li  Li5  1  0.18568200  0.37665600  0.55114100  1.0
  Li  Li6  1  0.64019400  0.31643100  0.27535500  1.0
  Li  Li7  1  0.37665600  0.18568200  0.05114100  1.0
  Li  Li8  1  0.78380400  0.58566600  0.04993700  1.0
  Li  Li9  1  0.80240300  0.18630700  0.05683700  1.0
  Fe  Fe10  1  0.32243200  0.65373600  0.03278700  1.0
  Fe  Fe11  1  0.65373600  0.32243200  0.53278700  1.0
  Ni  Ni12  1  0.15162900  0.82054600  0.28660200  1.0
  Ni  Ni13  1  0.64521100  0.81824100  0.28565500  1.0
  Ni  Ni14  1  0.15182800  0.32569800  0.28741800  1.0
  Ni  Ni15  1  0.81824100  0.64521100  0.78565500  1.0
  Ni  Ni16  1  0.32569800  0.15182800  0.78741800  1.0
  Ni  Ni17  1  0.82054600  0.15162900  0.78660200  1.0
  O  O18  1  0.16236600  0.81576300  0.91260800  1.0
  O  O19  1  0.48174600  0.96991400  0.16012300  1.0
  O  O20  1  0.65378700  0.80498200  0.91035200  1.0
  O  O21  1  0.32003200  0.65666000  0.39852000  1.0
  O  O22  1  0.00817000  0.50012000  0.16007100  1.0
  O  O23  1  0.47403700  0.49396000  0.16022500  1.0
  O  O24  1  0.80498200  0.65378700  0.41035200  1.0
  O  O25  1  0.15661600  0.31381800  0.91357200  1.0
  O  O26  1  0.49396000  0.47403700  0.66022500  1.0
  O  O27  1  0.31381800  0.15661600  0.41357200  1.0
  O  O28  1  0.65666000  0.32003200  0.89852000  1.0
  O  O29  1  0.98940400  0.97690900  0.68090000  1.0
  O  O30  1  0.97690900  0.98940400  0.18090000  1.0
  O  O31  1  0.96991400  0.48174600  0.66012300  1.0
  O  O32  1  0.50012000  0.00817000  0.66007100  1.0
  O  O33  1  0.81576300  0.16236600  0.41260800  1.0

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