Li4Nb2Co3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-762164 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Nb2Co3Ni3O16

MP-ID

mp-762164

Elements

Sites

Density

4.8535

g/cm³

Volume

281.38

Å³

Cell a

5.8658

Cell b

5.7898

Cell c

9.5185

α Angle

90.29

β Angle

91.63

γ Angle

119.43

Space Group

Point Group

Crystal System

Triclinic

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
17.37	5.1059	4.1	(1,0,0)
17.59	5.0417	1.9	(0,1,0)
17.63	5.0315	1.8	(1,-1,0)
18.66	4.7562	100.0	(0,0,2)
19.44	4.5667	60.4	(1,0,-1)
19.75	4.4954	59.8	(0,1,-1)
19.85	4.4720	61.4	(1,-1,-1)
20.03	4.4338	56.2	(1,0,1)
20.07	4.4236	55.5	(1,-1,1)
20.11	4.4150	59.1	(0,1,1)
25.13	3.5434	24.2	(1,0,-2)
25.46	3.4979	20.0	(0,1,-2)
25.60	3.4793	19.4	(1,-1,-2)
25.95	3.4339	14.7	(1,-1,2)
26.03	3.4226	17.0	(0,1,2)
26.05	3.4203	19.1	(1,0,2)
30.43	2.9374	4.1	(1,1,0)
30.50	2.9313	4.0	(2,-1,0)
30.89	2.8949	4.0	(1,-2,0)
32.71	2.7375	29.9	(1,0,-3)
33.04	2.7109	26.8	(0,1,-3)
33.20	2.6986	26.6	(1,-1,-3)
33.61	2.6668	27.5	(1,-1,3)
33.72	2.6581	24.9	(0,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.85823

eV/atom

Energy/atom

-7.06346

eV/atom

Energy above Hull

0.0705

eV/atom

Uncorrected Energy

-6.2231

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

1.6227

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031980

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

1.2550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9775

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywlw aaaeflot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762164

Reference Citation

The crystal structure and related material properties of Li4Nb2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-762164, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Nb2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86583974
_cell_length_b   5.78983387
_cell_length_c   9.51853660
_cell_angle_alpha   90.28880365
_cell_angle_beta   91.62602625
_cell_angle_gamma   119.42680166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Co3Ni3O16
_chemical_formula_sum   'Li4 Nb2 Co3 Ni3 O16'
_cell_volume   281.38344433
_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  0.32126500  0.66105500  0.89939100  1.0
  Li  Li1  1  0.00375500  0.00225900  0.99337000  1.0
  Li  Li2  1  0.00826800  0.00276700  0.49345100  1.0
  Li  Li3  1  0.66414000  0.33470800  0.39602800  1.0
  Nb  Nb4  1  0.33765100  0.66339400  0.49699800  1.0
  Nb  Nb5  1  0.65379000  0.32528900  0.99508600  1.0
  Co  Co6  1  0.17426800  0.83300400  0.21657600  1.0
  Co  Co7  1  0.17021100  0.33970100  0.21478200  1.0
  Co  Co8  1  0.34232800  0.17082400  0.71664100  1.0
  Ni  Ni9  1  0.66239300  0.83003500  0.21352400  1.0
  Ni  Ni10  1  0.83346400  0.66288200  0.71558100  1.0
  Ni  Ni11  1  0.83284100  0.16997500  0.71554400  1.0
  O  O12  1  0.18127100  0.84473100  0.59363800  1.0
  O  O13  1  0.03781000  0.52107200  0.33123100  1.0
  O  O14  1  0.30721900  0.65793800  0.11303200  1.0
  O  O15  1  0.02206500  0.00659200  0.30460200  1.0
  O  O16  1  0.02035300  0.01126900  0.80423400  1.0
  O  O17  1  0.17884200  0.33382300  0.59482700  1.0
  O  O18  1  0.46587000  0.96484500  0.33637500  1.0
  O  O19  1  0.47060100  0.50962200  0.33838000  1.0
  O  O20  1  0.32778200  0.16325300  0.10549500  1.0
  O  O21  1  0.68210700  0.84301000  0.58868800  1.0
  O  O22  1  0.50095500  0.47066500  0.84346400  1.0
  O  O23  1  0.50049000  0.03009300  0.84265300  1.0
  O  O24  1  0.64962400  0.32345100  0.61603500  1.0
  O  O25  1  0.84782100  0.67290600  0.09295000  1.0
  O  O26  1  0.95828300  0.47794400  0.84208600  1.0
  O  O27  1  0.84453100  0.17319100  0.09317900  1.0

Get direct link