Li2Fe3NiO8

High-Entropy Materials HEA

MP-ID: mp-783903 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li2Fe3NiO8

MP-ID

mp-783903

Elements

Sites

Density

4.2517

g/cm³

Volume

287.53

Å³

Cell a

5.8450

Cell b

5.9535

Cell c

9.6013

α Angle

89.88

β Angle

90.06

γ Angle

120.62

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
18.48	4.8006	100.0	(0,0,2)
19.62	4.5237	53.3	(1,-1,-1)
19.65	4.5168	53.5	(1,-1,1)
19.93	4.4557	56.4	(1,0,1)
25.40	3.5064	19.0	(1,-1,-2)
25.45	3.5000	18.5	(1,-1,2)
25.65	3.4729	16.3	(1,0,2)
32.97	2.7166	10.0	(1,-1,-3)
32.97	2.7166	10.0	(0,1,3)
33.03	2.7121	19.7	(1,-1,3)
33.18	2.7002	21.0	(1,0,3)
35.03	2.5618	9.1	(2,-2,0)
35.03	2.5618	9.1	(0,2,0)
35.45	2.5323	15.7	(1,-2,-2)
35.52	2.5275	16.7	(1,-2,2)
35.70	2.5151	7.1	(2,0,0)
35.97	2.4971	17.2	(2,-1,-2)
35.97	2.4971	17.2	(1,1,2)
36.00	2.4947	16.3	(2,-1,2)
36.00	2.4947	16.3	(1,1,-2)
36.28	2.4763	16.6	(2,-2,-1)
36.28	2.4763	16.6	(0,2,1)
36.31	2.4741	16.5	(2,-2,1)
36.31	2.4741	16.5	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.52171

eV/atom

Energy/atom

-6.84969

eV/atom

Energy above Hull

0.0827

eV/atom

Uncorrected Energy

-5.7922

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

1.6427

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.097410

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)

aaabzmsg aaaecxyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-783903

Reference Citation

The crystal structure and related material properties of Li2Fe3NiO8 were obtained from the Materials Project database (MP-ID: mp-783903, 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_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84498391
_cell_length_b   5.95353003
_cell_length_c   9.60125564
_cell_angle_alpha   89.87741165
_cell_angle_beta   90.06243139
_cell_angle_gamma   120.61626098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3NiO8
_chemical_formula_sum   'Li4 Fe6 Ni2 O16'
_cell_volume   287.53121476
_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  0.34125400  0.67077000  0.88868400  1.0
  Li  Li1  1  0.00873900  0.00351100  0.99924700  1.0
  Li  Li2  1  0.99126100  0.99477200  0.49924700  1.0
  Li  Li3  1  0.65874600  0.32951600  0.38868400  1.0
  Fe  Fe4  1  0.17013500  0.83115300  0.21585100  1.0
  Fe  Fe5  1  0.17092900  0.33935700  0.21533800  1.0
  Fe  Fe6  1  0.66190300  0.83149200  0.21234200  1.0
  Fe  Fe7  1  0.33809700  0.16958900  0.71234200  1.0
  Fe  Fe8  1  0.82986500  0.66101800  0.71585100  1.0
  Fe  Fe9  1  0.82907100  0.16842900  0.71533800  1.0
  Ni  Ni10  1  0.32668600  0.66365900  0.48925100  1.0
  Ni  Ni11  1  0.67331400  0.33697400  0.98925100  1.0
  O  O12  1  0.14103400  0.82451200  0.60268300  1.0
  O  O13  1  0.03345400  0.51492100  0.33040100  1.0
  O  O14  1  0.36307000  0.68233200  0.10179000  1.0
  O  O15  1  0.97316500  0.98641000  0.31421400  1.0
  O  O16  1  0.02683500  0.01324500  0.81421400  1.0
  O  O17  1  0.14488700  0.31511700  0.60278100  1.0
  O  O18  1  0.46744100  0.96100000  0.33610200  1.0
  O  O19  1  0.47220900  0.51200300  0.33468700  1.0
  O  O20  1  0.32748100  0.16510700  0.11054900  1.0
  O  O21  1  0.67251900  0.83762600  0.61054900  1.0
  O  O22  1  0.53255900  0.49355800  0.83610200  1.0
  O  O23  1  0.52779100  0.03979300  0.83468700  1.0
  O  O24  1  0.63693000  0.31926200  0.60179000  1.0
  O  O25  1  0.85896600  0.68347800  0.10268300  1.0
  O  O26  1  0.96654600  0.48146600  0.83040100  1.0
  O  O27  1  0.85511300  0.17022900  0.10278100  1.0

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