Li2Fe3NiO8

High-Entropy Materials HEA

MP-ID: mp-775286 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Fe3NiO8

MP-ID

mp-775286

Elements

Sites

Density

4.4036

g/cm³

Volume

138.81

Å³

Cell a

5.8733

Cell b

5.8733

Cell c

5.8733

α Angle

58.64

β Angle

58.64

γ Angle

58.64

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.31	4.8443	55.0	(1,1,1)
18.83	4.7124	44.5	(0,0,1)
18.83	4.7124	89.0	(1,0,0)
35.77	2.5105	7.5	(1,2,2)
35.77	2.5105	14.9	(2,2,1)
36.33	2.4731	8.3	(0,1,2)
36.33	2.4731	33.4	(2,1,0)
36.33	2.4731	8.3	(2,0,1)
36.60	2.4550	17.1	(1,1,-1)
37.12	2.4221	7.0	(2,2,2)
38.20	2.3562	5.8	(0,0,2)
38.20	2.3562	11.6	(2,0,0)
44.08	2.0544	100.0	(2,2,0)
47.44	1.9163	2.6	(2,2,3)
47.44	1.9163	5.2	(3,2,2)
48.77	1.8672	3.7	(1,0,-2)
48.77	1.8672	7.4	(2,0,-1)
57.82	1.5948	3.4	(1,3,3)
57.82	1.5948	6.9	(3,3,1)
58.40	1.5802	2.5	(0,2,3)
58.40	1.5802	10.2	(3,2,0)
58.40	1.5802	2.5	(3,0,2)
58.78	1.5708	1.2	(0,0,3)
58.78	1.5708	5.6	(2,2,-1)

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Energy Properties

Formation Energy/atom

-1.51352

eV/atom

Energy/atom

-6.84151

eV/atom

Energy above Hull

0.0909

eV/atom

Uncorrected Energy

-5.7840

eV/atom

Volume/atom

9.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100880

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

7.2722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9685

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujnr aaadxhol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775286

Reference Citation

The crystal structure and related material properties of Li2Fe3NiO8 were obtained from the Materials Project database (MP-ID: mp-775286, 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_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87331863
_cell_length_b   5.87331911
_cell_length_c   5.87332003
_cell_angle_alpha   58.63970328
_cell_angle_beta   58.63971099
_cell_angle_gamma   58.63970270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3NiO8
_chemical_formula_sum   'Li2 Fe3 Ni1 O8'
_cell_volume   138.80904065
_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  0.12169000  0.12169000  0.12169000  1.0
  Li  Li1  1  0.87831000  0.87831000  0.87831000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26188500  0.26188500  0.26188500  1.0
  O  O7  1  0.25208900  0.25208900  0.70944300  1.0
  O  O8  1  0.25208900  0.70944300  0.25208900  1.0
  O  O9  1  0.70944300  0.25208900  0.25208900  1.0
  O  O10  1  0.29055700  0.74791100  0.74791100  1.0
  O  O11  1  0.74791100  0.29055700  0.74791100  1.0
  O  O12  1  0.74791100  0.74791100  0.29055700  1.0
  O  O13  1  0.73811500  0.73811500  0.73811500  1.0

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