Li2FeNi3O8

High-Entropy Materials HEA

MP-ID: mp-772095 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2FeNi3O8

MP-ID

mp-772095

Elements

Sites

Density

4.8755

g/cm³

Volume

254.63

Å³

Cell a

5.6855

Cell b

5.6855

Cell c

9.0959

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
19.52	4.5479	60.8	(0,0,0,2)
20.51	4.3300	100.0	(1,0,-1,1)
26.68	3.3409	29.8	(1,0,-1,2)
34.75	2.5817	38.0	(1,0,-1,3)
36.50	2.4619	16.3	(2,0,-2,0)
37.30	2.4106	46.6	(2,-1,-1,2)
37.86	2.3764	61.8	(2,0,-2,1)
39.63	2.2740	7.6	(0,0,0,4)
41.72	2.1650	23.9	(2,0,-2,2)
41.72	2.1650	12.0	(2,-2,0,2)
47.58	1.9112	59.0	(2,0,-2,3)
50.03	1.8232	6.3	(3,-1,-2,1)
51.46	1.7757	2.6	(2,-1,-1,4)
53.18	1.7224	12.2	(3,-1,-2,2)
54.97	1.6704	19.4	(2,0,-2,4)
58.16	1.5861	20.3	(3,-1,-2,3)
59.92	1.5438	11.1	(3,0,-3,2)
61.13	1.5160	3.1	(0,0,0,6)
63.60	1.4631	42.2	(2,0,-2,5)
65.69	1.4214	37.6	(4,-2,-2,0)
69.26	1.3567	9.7	(4,-2,-2,2)
69.62	1.3505	5.1	(4,-1,-3,1)
70.38	1.3377	7.3	(2,-1,-1,6)
72.23	1.3079	1.8	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-1.26168

eV/atom

Energy/atom

-6.20539

eV/atom

Energy above Hull

0.0856

eV/atom

Uncorrected Energy

-5.1072

eV/atom

Volume/atom

9.09

Å³

c/a Ratio

1.5999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.047130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

7.9692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9594

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeflna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772095

Reference Citation

The crystal structure and related material properties of Li2FeNi3O8 were obtained from the Materials Project database (MP-ID: mp-772095, 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_Li2FeNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68544765
_cell_length_b   5.68544765
_cell_length_c   9.09588300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeNi3O8
_chemical_formula_sum   'Li4 Fe2 Ni6 O16'
_cell_volume   254.62722989
_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  0.33333300  0.66666700  0.89443700  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99595700  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49595700  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39443700  1.0
  Fe  Fe4  1  0.33333300  0.66666700  0.49114000  1.0
  Fe  Fe5  1  0.66666700  0.33333300  0.99114000  1.0
  Ni  Ni6  1  0.17023800  0.82976200  0.21347000  1.0
  Ni  Ni7  1  0.17023800  0.34047700  0.21347000  1.0
  Ni  Ni8  1  0.65952300  0.82976200  0.21347000  1.0
  Ni  Ni9  1  0.34047700  0.17023800  0.71347000  1.0
  Ni  Ni10  1  0.82976200  0.65952300  0.71347000  1.0
  Ni  Ni11  1  0.82976200  0.17023800  0.71347000  1.0
  O  O12  1  0.16792000  0.83208000  0.59198700  1.0
  O  O13  1  0.04244700  0.52122300  0.34667400  1.0
  O  O14  1  0.33333300  0.66666700  0.11165000  1.0
  O  O15  1  0.00000000  0.00000000  0.30429900  1.0
  O  O16  1  0.00000000  0.00000000  0.80429900  1.0
  O  O17  1  0.16792000  0.33583900  0.59198700  1.0
  O  O18  1  0.47877700  0.95755300  0.34667400  1.0
  O  O19  1  0.47877700  0.52122300  0.34667400  1.0
  O  O20  1  0.33583900  0.16792000  0.09198700  1.0
  O  O21  1  0.66416100  0.83208000  0.59198700  1.0
  O  O22  1  0.52122300  0.47877700  0.84667400  1.0
  O  O23  1  0.52122300  0.04244700  0.84667400  1.0
  O  O24  1  0.66666700  0.33333300  0.61165000  1.0
  O  O25  1  0.83208000  0.66416100  0.09198700  1.0
  O  O26  1  0.95755300  0.47877700  0.84667400  1.0
  O  O27  1  0.83208000  0.16792000  0.09198700  1.0

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