Li4Fe2Co3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-774891 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe2Co3Ni3O16

MP-ID

mp-774891

Elements

Sites

Density

4.6118

g/cm³

Volume

269.44

Å³

Cell a

5.7781

Cell b

5.7781

Cell c

9.4141

α Angle

88.60

β Angle

88.60

γ Angle

59.05

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
18.86	4.7052	100.0	(0,0,0,2)
19.79	4.4858	23.3	(1,1,-2,1)
20.14	4.4095	44.9	(1,0,-1,1)
20.26	4.3823	17.9	(1,1,-2,-1)
20.37	4.3595	40.1	(1,0,-1,-1)
25.57	3.4840	7.8	(1,1,-2,2)
25.93	3.4358	14.2	(1,0,-1,2)
26.30	3.3886	11.4	(1,0,-1,-2)
26.31	3.3877	7.8	(1,1,-2,-2)
33.24	2.6952	9.8	(1,1,-2,3)
33.60	2.6671	16.0	(1,0,-1,3)
34.04	2.6339	16.3	(1,0,-1,-3)
34.12	2.6281	6.8	(1,1,-2,-3)
35.73	2.5129	6.6	(2,2,-4,0)
36.10	2.4882	24.4	(2,1,-3,2)
36.26	2.4775	14.3	(2,0,-2,0)
36.76	2.4450	15.0	(2,2,-4,1)
36.90	2.4361	22.4	(1,-1,0,2)
36.91	2.4351	23.0	(2,1,-3,-2)
37.30	2.4110	14.6	(2,2,-4,-1)
37.41	2.4040	24.2	(2,0,-2,1)
37.67	2.3877	24.1	(2,0,-2,-1)
38.26	2.3526	10.7	(0,0,0,4)
40.21	2.2429	8.9	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.42211

eV/atom

Energy/atom

-6.51082

eV/atom

Energy above Hull

0.0427

eV/atom

Uncorrected Energy

-5.5094

eV/atom

Volume/atom

9.62

Å³

c/a Ratio

1.6293

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055670

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.9259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9619

smaller = more stable mixing

VEC

5.036

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.277

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjwh aaaecnmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774891

Reference Citation

The crystal structure and related material properties of Li4Fe2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-774891, 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_Li4Fe2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77808265
_cell_length_b   5.77808265
_cell_length_c   9.41408513
_cell_angle_alpha   88.59936415
_cell_angle_beta   88.59936415
_cell_angle_gamma   59.05024912
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Co3Ni3O16
_chemical_formula_sum   'Li4 Fe2 Co3 Ni3 O16'
_cell_volume   269.44394242
_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  0.66194100  0.66194100  0.10525300  1.0
  Li  Li1  1  0.99794800  0.99794800  0.00424800  1.0
  Li  Li2  1  0.00355700  0.00355700  0.50184500  1.0
  Li  Li3  1  0.33364600  0.33364600  0.60489000  1.0
  Fe  Fe4  1  0.67264800  0.67264800  0.50773700  1.0
  Fe  Fe5  1  0.33158900  0.33158900  0.01398500  1.0
  Co  Co6  1  0.33591500  0.82940100  0.78699200  1.0
  Co  Co7  1  0.82940100  0.33591500  0.78699200  1.0
  Co  Co8  1  0.16989600  0.16989600  0.28707300  1.0
  Ni  Ni9  1  0.82915100  0.82915100  0.78623700  1.0
  Ni  Ni10  1  0.16952100  0.66164800  0.28532700  1.0
  Ni  Ni11  1  0.66164800  0.16952100  0.28532700  1.0
  O  O12  1  0.33128500  0.85262900  0.39870300  1.0
  O  O13  1  0.51872400  0.51872400  0.67081400  1.0
  O  O14  1  0.66024800  0.66024800  0.89151500  1.0
  O  O15  1  0.00255000  0.00255000  0.69067400  1.0
  O  O16  1  0.00451500  0.00451500  0.19370900  1.0
  O  O17  1  0.85262900  0.33128500  0.39870300  1.0
  O  O18  1  0.51012800  0.96198100  0.66786900  1.0
  O  O19  1  0.96198100  0.51012800  0.66786900  1.0
  O  O20  1  0.15771600  0.15771600  0.89049800  1.0
  O  O21  1  0.84334100  0.84334100  0.39998300  1.0
  O  O22  1  0.03115300  0.46805300  0.16097000  1.0
  O  O23  1  0.46805300  0.03115300  0.16097000  1.0
  O  O24  1  0.33107500  0.33107500  0.38800600  1.0
  O  O25  1  0.16885400  0.67458700  0.89570000  1.0
  O  O26  1  0.47924000  0.47924000  0.16421900  1.0
  O  O27  1  0.67458700  0.16885400  0.89570000  1.0

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