Li4Fe3Ni5O16

High-Entropy Materials HEA

MP-ID: mp-772168 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Ni5O16

MP-ID

mp-772168

Elements

Sites

Density

4.5559

g/cm³

Volume

271.45

Å³

Cell a

5.7408

Cell b

5.7530

Cell c

9.4968

α Angle

90.00

β Angle

90.10

γ Angle

120.06

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
18.69	4.7484	100.0	(0,0,2)
20.13	4.4114	22.0	(0,1,-1)
20.13	4.4113	22.0	(1,-1,-1)
20.15	4.4079	24.2	(0,1,1)
20.15	4.4075	24.2	(1,-1,1)
20.15	4.4060	19.8	(1,0,-1)
20.19	4.3986	25.8	(1,0,1)
25.92	3.4379	8.5	(1,-1,-2)
25.92	3.4379	8.5	(0,1,-2)
25.93	3.4363	6.7	(1,0,-2)
25.94	3.4346	7.3	(0,1,2)
25.94	3.4343	7.3	(1,-1,2)
25.98	3.4293	8.1	(1,0,2)
33.53	2.6726	8.8	(1,-1,-3)
33.53	2.6726	8.8	(0,1,-3)
33.54	2.6722	10.2	(1,0,-3)
33.56	2.6702	9.5	(0,1,3)
33.56	2.6700	9.5	(1,-1,3)
33.60	2.6673	9.2	(1,0,3)
36.08	2.4895	7.3	(0,2,0)
36.08	2.4893	7.3	(2,-2,0)
36.16	2.4842	7.7	(2,0,0)
36.52	2.4603	13.9	(1,-2,-2)
36.52	2.4602	13.9	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.29731

eV/atom

Energy/atom

-6.33708

eV/atom

Energy above Hull

0.1154

eV/atom

Uncorrected Energy

-5.2491

eV/atom

Volume/atom

9.69

Å³

c/a Ratio

1.6543

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.8050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065590

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

15.9552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9617

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.357

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzifb aaaefonc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772168

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni5O16 were obtained from the Materials Project database (MP-ID: mp-772168, 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_Li4Fe3Ni5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74077462
_cell_length_b   5.75296608
_cell_length_c   9.49680269
_cell_angle_alpha   89.99706297
_cell_angle_beta   90.10244527
_cell_angle_gamma   120.06491508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni5O16
_chemical_formula_sum   'Li4 Fe3 Ni5 O16'
_cell_volume   271.44697144
_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  0.34061600  0.67031300  0.88798200  1.0
  Li  Li1  1  0.99663100  0.99834700  0.99612900  1.0
  Li  Li2  1  0.99226900  0.99610900  0.49942900  1.0
  Li  Li3  1  0.66704100  0.33351000  0.39195900  1.0
  Fe  Fe4  1  0.17022300  0.83177300  0.21440800  1.0
  Fe  Fe5  1  0.17023200  0.33848500  0.21440200  1.0
  Fe  Fe6  1  0.33738400  0.16868200  0.71607700  1.0
  Ni  Ni7  1  0.33032700  0.66518000  0.49428800  1.0
  Ni  Ni8  1  0.66039500  0.83022200  0.21372300  1.0
  Ni  Ni9  1  0.67147000  0.33577300  0.98811600  1.0
  Ni  Ni10  1  0.83049700  0.66145500  0.71530300  1.0
  Ni  Ni11  1  0.83048200  0.16904100  0.71530400  1.0
  O  O12  1  0.15604500  0.84068700  0.60780900  1.0
  O  O13  1  0.03236100  0.51617600  0.33351200  1.0
  O  O14  1  0.35052900  0.67529400  0.09908100  1.0
  O  O15  1  0.97799600  0.98901700  0.31517400  1.0
  O  O16  1  0.99313700  0.99653400  0.80854300  1.0
  O  O17  1  0.15608100  0.31532100  0.60781800  1.0
  O  O18  1  0.48630500  0.96428200  0.33338400  1.0
  O  O19  1  0.48634400  0.52207400  0.33339100  1.0
  O  O20  1  0.32359300  0.16183100  0.10434300  1.0
  O  O21  1  0.68167400  0.84087000  0.60801100  1.0
  O  O22  1  0.52185800  0.48496600  0.82981000  1.0
  O  O23  1  0.52178700  0.03691300  0.82979500  1.0
  O  O24  1  0.67159700  0.33584900  0.61291300  1.0
  O  O25  1  0.83803700  0.68340800  0.10408100  1.0
  O  O26  1  0.96708900  0.48351800  0.82897600  1.0
  O  O27  1  0.83800100  0.15466900  0.10407700  1.0

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