Li4V2Co3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-758110 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V2Co3Ni3O16

MP-ID

mp-758110

Elements

Sites

Density

4.4643

g/cm³

Volume

274.70

Å³

Cell a

5.8425

Cell b

5.8425

Cell c

9.3588

α Angle

88.90

β Angle

88.90

γ Angle

59.33

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
18.97	4.6782	100.0	(0,0,0,2)
19.71	4.5034	30.2	(1,1,-2,1)
19.97	4.4471	48.6	(1,0,-1,1)
20.09	4.4207	19.3	(1,1,-2,-1)
20.15	4.4068	42.4	(1,0,-1,-1)
25.61	3.4785	6.4	(1,1,-2,2)
25.88	3.4428	19.4	(1,0,-1,2)
26.17	3.4055	9.9	(1,0,-1,-2)
26.19	3.4027	3.2	(1,1,-2,-2)
33.39	2.6838	9.6	(1,1,-2,3)
33.66	2.6630	12.8	(1,0,-1,3)
34.00	2.6370	19.8	(1,0,-1,-3)
34.07	2.6315	10.6	(1,1,-2,-3)
35.37	2.5378	10.3	(2,2,-4,0)
35.74	2.5124	12.0	(2,0,-2,0)
35.94	2.4989	19.6	(2,1,-3,2)
36.48	2.4631	13.2	(2,2,-4,1)
36.53	2.4596	19.8	(1,-1,0,2)
36.58	2.4565	20.4	(2,1,-3,-2)
36.90	2.4358	16.2	(2,2,-4,-1)
36.94	2.4331	27.6	(2,0,-2,1)
37.15	2.4198	33.1	(2,0,-2,-1)
38.49	2.3391	10.2	(0,0,0,4)
40.04	2.2517	9.5	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.69513

eV/atom

Energy/atom

-6.82768

eV/atom

Energy above Hull

0.0817

eV/atom

Uncorrected Energy

-5.8659

eV/atom

Volume/atom

9.81

Å³

c/a Ratio

1.6018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032760

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

1.2813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9752

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywlh aaaefldq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758110

Reference Citation

The crystal structure and related material properties of Li4V2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-758110, 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_Li4V2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84253089
_cell_length_b   5.84253089
_cell_length_c   9.35876972
_cell_angle_alpha   88.89987997
_cell_angle_beta   88.89987997
_cell_angle_gamma   59.32634595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Co3Ni3O16
_chemical_formula_sum   'Li4 V2 Co3 Ni3 O16'
_cell_volume   274.69902169
_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  0.33565700  0.33565700  0.90066800  1.0
  Li  Li1  1  0.99411900  0.99411900  0.99045400  1.0
  Li  Li2  1  0.99206100  0.99206100  0.49632700  1.0
  Li  Li3  1  0.67099300  0.67099300  0.39843800  1.0
  V  V4  1  0.33233100  0.33233100  0.49931200  1.0
  V  V5  1  0.64721700  0.64721700  0.98709500  1.0
  Co  Co6  1  0.16536700  0.65426200  0.21580100  1.0
  Co  Co7  1  0.65426200  0.16536700  0.21580100  1.0
  Co  Co8  1  0.82384500  0.82384500  0.72274900  1.0
  Ni  Ni9  1  0.16846400  0.16846400  0.21327900  1.0
  Ni  Ni10  1  0.34114300  0.82907100  0.71172900  1.0
  Ni  Ni11  1  0.82907100  0.34114300  0.71172900  1.0
  O  O12  1  0.16879200  0.64652700  0.59157800  1.0
  O  O13  1  0.47830800  0.47830800  0.33290000  1.0
  O  O14  1  0.34406600  0.34406600  0.11092700  1.0
  O  O15  1  0.98814400  0.98814400  0.30267900  1.0
  O  O16  1  0.98857400  0.98857400  0.79777000  1.0
  O  O17  1  0.64652700  0.16879200  0.59157800  1.0
  O  O18  1  0.04416900  0.49553800  0.34316300  1.0
  O  O19  1  0.49553800  0.04416900  0.34316300  1.0
  O  O20  1  0.83403100  0.83403100  0.10635700  1.0
  O  O21  1  0.17147200  0.17147200  0.57653900  1.0
  O  O22  1  0.53901500  0.95841800  0.84882800  1.0
  O  O23  1  0.95841800  0.53901500  0.84882800  1.0
  O  O24  1  0.67882800  0.67882800  0.60848400  1.0
  O  O25  1  0.34031500  0.82280400  0.09169100  1.0
  O  O26  1  0.52108600  0.52108600  0.85805500  1.0
  O  O27  1  0.82280400  0.34031500  0.09169100  1.0

Get direct link